ISDA: 8K5X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VOZ

IUPAC Name: (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc2ccc(C3CC3)cc2[nH]1)N1CCCc2cnccc2C1

InChI: InChI=1S/C21H21N3O/c25-21(24-9-1-2-17-12-22-8-7-18(17)13-24)20-11-16-6-5-15(14-3-4-14)10-19(16)23-20/h5-8,10-12,14,23H,1-4,9,13H2

InChI Key: FOEUSFMNKKBIIE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N3 O

Molecular weight: 331.411

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N3O/c25-21(24-9-1-2-17-12-22-8-7-18(17)13-24)20-11-16-6-5-15(14-3-4-14)10-19(16)23-20/h5-8,10-12,14,23H,1-4,9,13H2
InChIKey	InChI	1.06	FOEUSFMNKKBIIE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5
SMILES	CACTVS	3.385	O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc2c1cc([nH]2)C(=O)N3CCCc4cnccc4C3)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc2c1cc([nH]2)C(=O)N3CCCc4cnccc4C3)C5CC5

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5597368
PubChem	169449336