3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid

C15H12ClNO4 — CID 19102555

IUPAC3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)Oc1ccc(Cl)cc1N(C(=O)O)C2
InChIInChI=1S/C15H12ClNO4/c1-20-11-4-2-9-8-17(15(18)19)12-6-10(16)3-5-13(12)21-14(9)7-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyYKJXVJJGSQGHNG-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.14
Rot. Bonds1

About 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid

3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid (PubChem CID 19102555) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
PubChem CID19102555
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)Oc1ccc(Cl)cc1N(C(=O)O)C2
InChIInChI=1S/C15H12ClNO4/c1-20-11-4-2-9-8-17(15(18)19)12-6-10(16)3-5-13(12)21-14(9)7-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyYKJXVJJGSQGHNG-UHFFFAOYSA-N
XLogP4.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The IUPAC name of 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid (CID 19102555) is 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The canonical SMILES for 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid is COc1ccc2c(c1)Oc1ccc(Cl)cc1N(C(=O)O)C2.
What is the InChIKey of 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The InChIKey is YKJXVJJGSQGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-20-11-4-2-9-8-17(15(18)19)12-6-10(16)3-5-13(12)21-14(9)7-11/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid has a molecular weight of 305.72 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-methoxy-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 19102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).