2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C19H29N3O3S — CID 74505858

IUPAC2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCN(C)CCN1CCC2CN(S(=O)(=O)c3ccccc3)CCC2CC1=O
InChIInChI=1S/C19H29N3O3S/c1-20(2)12-13-21-10-8-17-15-22(11-9-16(17)14-19(21)23)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
InChIKeyQMDMQMIVDCATQZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.50
Rot. Bonds5

About 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 74505858) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID74505858
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCN(C)CCN1CCC2CN(S(=O)(=O)c3ccccc3)CCC2CC1=O
InChIInChI=1S/C19H29N3O3S/c1-20(2)12-13-21-10-8-17-15-22(11-9-16(17)14-19(21)23)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
InChIKeyQMDMQMIVDCATQZ-UHFFFAOYSA-N
XLogP1.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one 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

(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
N'-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 26326227
N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide
CID 26742799
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide
CID 74505865
tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate
CID 52525411
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505833
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 74505858) is 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CN(C)CCN1CCC2CN(S(=O)(=O)c3ccccc3)CCC2CC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is QMDMQMIVDCATQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-20(2)12-13-21-10-8-17-15-22(11-9-16(17)14-19(21)23)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 379.53 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 74505858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).