3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid

C14H17NO4 — CID 62967125

IUPAC3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
SMILESCC1CN(C(=O)c2cccc(C(=O)O)c2)CCCO1
InChIInChI=1S/C14H17NO4/c1-10-9-15(6-3-7-19-10)13(16)11-4-2-5-12(8-11)14(17)18/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyPEDBNHZIRWNFHC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid

3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid (PubChem CID 62967125) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
PubChem CID62967125
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
SMILESCC1CN(C(=O)c2cccc(C(=O)O)c2)CCCO1
InChIInChI=1S/C14H17NO4/c1-10-9-15(6-3-7-19-10)13(16)11-4-2-5-12(8-11)14(17)18/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyPEDBNHZIRWNFHC-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic 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-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
(3-hydroxy-2-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 82829577
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
2,2-dimethyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352930

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid?
The IUPAC name of 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid (CID 62967125) is 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid?
The canonical SMILES for 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid is CC1CN(C(=O)c2cccc(C(=O)O)c2)CCCO1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid?
The InChIKey is PEDBNHZIRWNFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-9-15(6-3-7-19-10)13(16)11-4-2-5-12(8-11)14(17)18/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid?
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid is sourced from PubChem (CID 62967125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).