2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid

C19H20ClNO4 — CID 21405540

IUPAC2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C2CCCCCN12
InChIInChI=1S/C19H20ClNO4/c1-11-15(18(22)23)16(12-6-5-7-13(20)10-12)17(19(24)25)14-8-3-2-4-9-21(11)14/h5-7,10,16H,2-4,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyOSRRYLPBORGJBQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.01
Rot. Bonds3

About 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid

2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid (PubChem CID 21405540) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid
PubChem CID21405540
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C2CCCCCN12
InChIInChI=1S/C19H20ClNO4/c1-11-15(18(22)23)16(12-6-5-7-13(20)10-12)17(19(24)25)14-8-3-2-4-9-21(11)14/h5-7,10,16H,2-4,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyOSRRYLPBORGJBQ-UHFFFAOYSA-N
XLogP4.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid (CID 21405540) is 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C2CCCCCN12.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid?
The InChIKey is OSRRYLPBORGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11-15(18(22)23)16(12-6-5-7-13(20)10-12)17(19(24)25)14-8-3-2-4-9-21(11)14/h5-7,10,16H,2-4,8-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid?
2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid is sourced from PubChem (CID 21405540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).