4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid

C14H17FN2O4 — CID 62966579

IUPAC4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cc(C(=O)O)ccc2F)CCCO1
InChIInChI=1S/C14H17FN2O4/c1-9-8-17(5-2-6-21-9)14(20)16-12-7-10(13(18)19)3-4-11(12)15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMITCTYJOBRYQCW-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.17
Rot. Bonds2

About 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid

4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid (PubChem CID 62966579) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
PubChem CID62966579
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cc(C(=O)O)ccc2F)CCCO1
InChIInChI=1S/C14H17FN2O4/c1-9-8-17(5-2-6-21-9)14(20)16-12-7-10(13(18)19)3-4-11(12)15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMITCTYJOBRYQCW-UHFFFAOYSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157861
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
(2R)-N-[2-(2-fluorophenoxy)-3-pyridinyl]-2-methyl-1,4-oxazepane-4-carboxamide
CID 97282303
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-4-methylbenzoic acid
CID 81197872
(2R)-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 126424867
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid (CID 62966579) is 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid is CC1CN(C(=O)Nc2cc(C(=O)O)ccc2F)CCCO1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid?
The InChIKey is MITCTYJOBRYQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9-8-17(5-2-6-21-9)14(20)16-12-7-10(13(18)19)3-4-11(12)15/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid?
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62966579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).