ISDA: 9Y61

A1CSQ
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSQ

IUPAC Name: 1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCN(c2cccc(C(=O)N3CCC4(CCC(CN5CCN(CC[C@H]6NC(=O)CO[C@H]6c6ccccc6)CC5)CC4)CC3)c2)C(=O)N1

InChI: InChI=1S/C38H50N6O5/c45-33-12-18-44(37(48)40-33)31-8-4-7-30(25-31)36(47)43-19-15-38(16-20-43)13-9-28(10-14-38)26-42-23-21-41(22-24-42)17-11-32-35(49-27-34(46)39-32)29-5-2-1-3-6-29/h1-8,25,28,32,35H,9-24,26-27H2,(H,39,46)(H,40,45,48)/t32-,35+/m1/s1

InChI Key: TXWSAEWYYVUOCD-LDNVYYCDSA-N

Physiochemical Descriptor:

Formula: C39 H49 Cl2 F N6 O5

Molecular weight: 771.748

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 53

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione
OpenEye OEToolkits	3.1.0.0	1-[5-[[9-[[4-[2-[(2~{S},3~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]-5-oxidanylidene-morpholin-3-yl]ethyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]carbonyl]-2-methyl-phenyl]-1,3-diazinane-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(CCN2CCN(CC3CCC4(CCN(CC4)C(=O)c4ccc(C)c(c4)N4CCC(=O)NC4=O)CC3)CC2)C(OC1)c1cc(Cl)c(F)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C39H49Cl2FN6O5/c1-25-2-3-27(22-32(25)48-13-7-33(49)44-38(48)52)37(51)47-14-10-39(11-15-47)8-4-26(5-9-39)23-46-18-16-45(17-19-46)12-6-31-36(53-24-34(50)43-31)28-20-29(40)35(42)30(41)21-28/h2-3,20-22,26,31,36H,4-19,23-24H2,1H3,(H,43,50)(H,44,49,52)/t31-,36+/m1/s1
InChIKey	InChI	1.06	LDKYLKMCPUFNTL-PJTQZDKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC[C@H]6NC(=O)CO[C@H]6c7cc(Cl)c(F)c(Cl)c7)CC5)CC3
SMILES	CACTVS	3.385	Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC[CH]6NC(=O)CO[CH]6c7cc(Cl)c(F)c(Cl)c7)CC5)CC3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CC[C@@H]6[C@@H](OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CCC6C(OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3

Chemical Database Mapping

Database	Reference ID
PubChem	178420929

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