ISDA: 9UOH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9E

IUPAC Name: ASP2453

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cc3nc(OC4CCNCC4)nc(N4CCC5(CC4)CNC5)c3cc2C2CC2)c2c[nH]nc2c1

InChI: InChI=1S/C30H35N7O/c1-2-21(25-16-33-36-26(25)3-1)23-15-27-24(14-22(23)19-4-5-19)28(37-12-8-30(9-13-37)17-32-18-30)35-29(34-27)38-20-6-10-31-11-7-20/h1-3,14-16,19-20,31-32H,4-13,17-18H2,(H,33,36)

InChI Key: ZCLPOMAZSXYVTK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C40 H48 F3 N7 O4

Molecular weight: 747.849

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 14

Heavy Atoms: 54

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[7-[6-cyclopropyl-2-[1-(3-methoxypropyl)piperidin-4-yl]oxy-7-(5-methyl-2~{H}-indazol-4-yl)-8-[2,2,2-tris(fluoranyl)ethoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C40H48F3N7O4/c1-4-32(51)50-22-39(23-50)12-17-49(18-13-39)37-29-20-28(26-7-8-26)34(33-25(2)6-9-31-30(33)21-44-47-31)36(53-24-40(41,42)43)35(29)45-38(46-37)54-27-10-15-48(16-11-27)14-5-19-52-3/h4,6,9,20-21,26-27H,1,5,7-8,10-19,22-24H2,2-3H3,(H,44,47)
InChIKey	InChI	1.06	VEXDXXFHISGELS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)C=C)c5cc(C6CC6)c(c(OCC(F)(F)F)c5n2)c7c(C)ccc8n[nH]cc78
SMILES	CACTVS	3.385	COCCCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)C=C)c5cc(C6CC6)c(c(OCC(F)(F)F)c5n2)c7c(C)ccc8n[nH]cc78
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1c3c(cc4c(c3OCC(F)(F)F)nc(nc4N5CCC6(CC5)CN(C6)C(=O)C=C)OC7CCN(CC7)CCCOC)C8CC8)c[nH]n2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1c3c(cc4c(c3OCC(F)(F)F)nc(nc4N5CCC6(CC5)CN(C6)C(=O)C=C)OC7CCN(CC7)CCCOC)C8CC8)c[nH]n2

Chemical Database Mapping

Database	Reference ID
PubChem	139508269

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