ISDA: 9TAR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUX

IUPAC Name: (1R,10S,12S)-15-oxa-3-azatetracyclo[8.5.0.01,12.04,9]pentadeca-4,6,8-trien-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2ccccc2[C@@H]2C[C@H]3CCO[C@]132

InChI: InChI=1S/C13H13NO2/c15-12-13-8(5-6-16-13)7-10(13)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13-/m1/s1

InChI Key: HYOYHRYUCBXXSL-DFAYQTQMSA-N

Physiochemical Descriptor:

Formula: C13 H13 N O2

Molecular weight: 215.248

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13NO2/c15-12-13-8(5-6-16-13)7-10(13)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13-/m1/s1
InChIKey	InChI	1.06	HYOYHRYUCBXXSL-DFAYQTQMSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1Nc2ccccc2[C@@H]3C[C@H]4CCO[C@@]134
SMILES	CACTVS	3.385	O=C1Nc2ccccc2[CH]3C[CH]4CCO[C]134
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[C@@H]3C[C@@H]4[C@@]3(C(=O)N2)OCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C3CC4C3(C(=O)N2)OCC4

Chemical Database Mapping

Database	Reference ID
PubChem	102494536