(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid

C17H23ClN2O3 — CID 170504472

IUPAC(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-11-4-5-12(8-15(11)18)16(21)20-9-13(17(22)23)6-7-14(10-20)19(2)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyRWPGSEGYPZPNKN-UONOGXRCSA-N
MW338.84 g/mol
LogP2.52
Rot. Bonds3

About (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid

(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid (PubChem CID 170504472) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
PubChem CID170504472
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-11-4-5-12(8-15(11)18)16(21)20-9-13(17(22)23)6-7-14(10-20)19(2)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyRWPGSEGYPZPNKN-UONOGXRCSA-N
XLogP2.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid 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

1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(4-amino-3-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646832
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63006768
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60589629
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid (CID 170504472) is (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid is Cc1ccc(C(=O)N2C[C@@H](C(=O)O)CC[C@@H](N(C)C)C2)cc1Cl.
What is the InChIKey of (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid?
The InChIKey is RWPGSEGYPZPNKN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11-4-5-12(8-15(11)18)16(21)20-9-13(17(22)23)6-7-14(10-20)19(2)3/h4-5,8,13-14H,6-7,9-10H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid?
(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid has a molecular weight of 338.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid is sourced from PubChem (CID 170504472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).