ISDA: 9TC0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU8

IUPAC Name: (6~{S})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5CCC6)nc4c3)cccc2c1

InChI: InChI=1S/C31H34N4O2/c1-2-9-25-23(7-1)8-3-10-26(25)24-11-12-27-28(21-24)32-30(33-29(27)34-15-6-19-36-20-18-34)37-22-31-13-4-16-35(31)17-5-14-31/h1-3,7-12,21H,4-6,13-20,22H2

InChI Key: AQKFZAJYYIBKTK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C34 H33 F3 N4 O4

Molecular weight: 618.645

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{S})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H33F3N4O4/c1-3-20-6-4-7-21-12-23(42)13-24(27(20)21)28-26(36)14-25-30(29(28)37)38-32(39-31(25)40-10-11-44-18-33(2,43)17-40)45-19-34-8-5-9-41(34)16-22(35)15-34/h1,4,6-7,12-14,22,42-43H,5,8-11,15-19H2,2H3/t22-,33+,34+/m1/s1
InChIKey	InChI	1.06	UERGQYZQAGWKGR-VSIASWRFSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(O)COCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(C#C)c67
SMILES	CACTVS	3.385	C[C]1(O)COCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(C#C)c67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(CN(CCOC1)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(ccc7)C#C)O)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CN(CCOC1)c2c3cc(c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cc(cc7c6c(ccc7)C#C)O)F)O

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