ISDA: 9UVX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9O

IUPAC Name: 2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccc(N2CCCC2)cc1)N1CCCCc2ccccc21

InChI: InChI=1S/C21H24N2O/c24-21(18-10-12-19(13-11-18)22-14-5-6-15-22)23-16-4-3-8-17-7-1-2-9-20(17)23/h1-2,7,9-13H,3-6,8,14-16H2

InChI Key: RNRZESPVLRBOEN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H32 Cl N3 O2

Molecular weight: 454.004

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKey	InChI	1.06	INGXCNVWWKKWOO-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14
SMILES	CACTVS	3.385	CC(C)NC(=O)C[CH]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)CC1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4

Chemical Database Mapping