ISDA: 9SZ6

A1JSB
ACT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSB

IUPAC Name: 2-[[6-[[(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,7-naphthyridin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2cncc(N3CC4(CCOCC4)C3)c2ccn1Cc1cn2cc(CNCC34CC(C3)C4)ccc2n1

InChI: InChI=1S/C30H34N6O2/c37-28-25-13-31-14-26(36-19-29(20-36)4-7-38-8-5-29)24(25)3-6-34(28)16-23-17-35-15-21(1-2-27(35)33-23)12-32-18-30-9-22(10-30)11-30/h1-3,6,13-15,17,22,32H,4-5,7-12,16,18-20H2/t22-,30-

InChI Key: JUDFXXGYGJJTIU-SLEJYSNSSA-N

Physiochemical Descriptor:

Formula: C30 H33 F N6 O2

Molecular weight: 528.620

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[6-[[(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,7-naphthyridin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H33FN6O2/c31-30-15-29(16-30,17-30)18-33-9-21-1-2-26-34-22(14-36(26)12-21)13-35-6-3-23-24(27(35)38)10-32-11-25(23)37-19-28(20-37)4-7-39-8-5-28/h1-3,6,10-12,14,33H,4-5,7-9,13,15-20H2/t29-,30+
InChIKey	InChI	1.06	ZQVDSGGDXUWGPM-RNPORBBMSA-N
SMILES_CANONICAL	CACTVS	3.385	FC12CC(CNCc3ccc4nc(CN5C=Cc6c(cncc6C5=O)N7CC8(CCOCC8)C7)cn4c3)(C1)C2
SMILES	CACTVS	3.385	FC12CC(CNCc3ccc4nc(CN5C=Cc6c(cncc6C5=O)N7CC8(CCOCC8)C7)cn4c3)(C1)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2nc(cn2cc1CNCC34CC(C3)(C4)F)CN5C=Cc6c(cncc6N7CC8(C7)CCOCC8)C5=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2nc(cn2cc1CNCC34CC(C3)(C4)F)CN5C=Cc6c(cncc6N7CC8(C7)CCOCC8)C5=O

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