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

Related Compounds

3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
CID 21497007
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673
3-chloro-6-methoxy-9H-xanthen-9-ol
CID 21482902
3-(4-hydroxyphenyl)-7-methoxy-4H-1,3-benzoxazin-2-one
CID 68685441
3'-chloro-8'-methoxyspiro[azetidine-3,6'-benzo[c]chromene]-1-carboxylic acid
CID 172712441
1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 87730068
(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
CID 15224904
2-(2,4-dichlorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 69473036
(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one
CID 70261263
(E)-1-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-hydroxy-4-methylnon-2-en-1-one
CID 15288849
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
(4-chlorophenyl)-(5-methoxy-2,3-dihydroindol-1-yl)methanone
CID 110714075

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).