5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid

C13H15FN2O4 — CID 62967632

IUPAC5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1CCCOCC1
InChIInChI=1S/C13H15FN2O4/c14-9-2-3-11(10(8-9)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyNSLGAJHHFBOPNK-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.78
Rot. Bonds2

About 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid

5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid (PubChem CID 62967632) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
PubChem CID62967632
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1CCCOCC1
InChIInChI=1S/C13H15FN2O4/c14-9-2-3-11(10(8-9)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18)
InChIKeyNSLGAJHHFBOPNK-UHFFFAOYSA-N
XLogP1.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-2-iodophenyl)morpholine-4-carboxamide
CID 79766971
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
CID 106670745
N-(2,4-difluorophenyl)-4-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 51307317
N-(2-bromo-5-fluorophenyl)morpholine-4-carboxamide
CID 103755867
N-(5-fluoro-2-methylphenyl)morpholine-4-carboxamide
CID 3250588
2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 104833689
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
2-[(3-ethylmorpholine-4-carbonyl)amino]-5-fluorobenzoic acid
CID 61201654
N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
CID 82684682

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid (CID 62967632) is 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid is O=C(O)c1cc(F)ccc1NC(=O)N1CCCOCC1.
What is the InChIKey of 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid?
The InChIKey is NSLGAJHHFBOPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-9-2-3-11(10(8-9)12(17)18)15-13(19)16-4-1-6-20-7-5-16/h2-3,8H,1,4-7H2,(H,15,19)(H,17,18).
What are the key properties of 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid?
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid has a molecular weight of 282.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 62967632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).