1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid

C15H16ClNO3 — CID 88738060

IUPAC1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESO=CC1=C(Cl)CC(C(=O)O)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H16ClNO3/c16-13-8-14(15(19)20)17(7-6-12(13)10-18)9-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,19,20)
InChIKeyMEHCZMNVMDKKEL-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.43
Rot. Bonds4

About 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid

1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid (PubChem CID 88738060) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid
PubChem CID88738060
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESO=CC1=C(Cl)CC(C(=O)O)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H16ClNO3/c16-13-8-14(15(19)20)17(7-6-12(13)10-18)9-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,19,20)
InChIKeyMEHCZMNVMDKKEL-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-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

4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
(2R)-1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid;hydrochloride
CID 70096339
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
1-benzyl-3-formylimidazolidine-2-carboxylic acid
CID 175398932
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
CID 11557490
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid (CID 88738060) is 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid is O=CC1=C(Cl)CC(C(=O)O)N(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The InChIKey is MEHCZMNVMDKKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-13-8-14(15(19)20)17(7-6-12(13)10-18)9-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,19,20).
What are the key properties of 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-5-formyl-2,3,6,7-tetrahydroazepine-2-carboxylic acid is sourced from PubChem (CID 88738060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).