2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione

C18H18N2O3 — CID 70061489

IUPAC2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)CC=C[C@H]2CCCCN12
InChIInChI=1S/C18H18N2O3/c21-16-13-8-1-2-9-14(13)17(22)20(16)15-10-5-7-12-6-3-4-11-19(12)18(15)23/h1-2,5,7-9,12,15H,3-4,6,10-11H2/t12-,15+/m1/s1
InChIKeyIMFZCYPYKPUGHF-DOMZBBRYSA-N
MW310.35 g/mol
LogP1.99
Rot. Bonds1

About 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione

2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione (PubChem CID 70061489) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione
PubChem CID70061489
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)CC=C[C@H]2CCCCN12
InChIInChI=1S/C18H18N2O3/c21-16-13-8-1-2-9-14(13)17(22)20(16)15-10-5-7-12-6-3-4-11-19(12)18(15)23/h1-2,5,7-9,12,15H,3-4,6,10-11H2/t12-,15+/m1/s1
InChIKeyIMFZCYPYKPUGHF-DOMZBBRYSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thalidomide
CID 5426
N-Methylphthalimide
CID 11074
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
Nvp-dky709
CID 137519326
N-Ethylphthalimide
CID 21120
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
CID 25102845
Itareparib
CID 73774960
(R)-Thalidomide
CID 75792

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione (CID 70061489) is 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione is O=C1[C@@H](N2C(=O)c3ccccc3C2=O)CC=C[C@H]2CCCCN12.
What is the InChIKey of 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione?
The InChIKey is IMFZCYPYKPUGHF-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-16-13-8-1-2-9-14(13)17(22)20(16)15-10-5-7-12-6-3-4-11-19(12)18(15)23/h1-2,5,7-9,12,15H,3-4,6,10-11H2/t12-,15+/m1/s1.
What are the key properties of 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione?
2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,10aR)-6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 70061489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).