ISDA: 7Z78

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IF8

IUPAC Name: 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1nc2n(C3CCCC3)c3cc(C4CCNCC4)ccc3n2c2ccccc12

InChI: InChI=1S/C24H26N4O/c29-23-19-7-3-4-8-20(19)28-21-10-9-17(16-11-13-25-14-12-16)15-22(21)27(24(28)26-23)18-5-1-2-6-18/h3-4,7-10,15-16,18,25H,1-2,5-6,11-14H2

InChI Key: SATULJBPGAPQED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 Br N4 O

Molecular weight: 465.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2
InChIKey	InChI	1.06	IGSBTSJQGYDNEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
SMILES	CACTVS	3.385	Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6

Chemical Database Mapping

Database	Reference ID
PubChem	164889271

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