4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid

C19H25FN2O4 — CID 131942598

IUPAC4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C19H25FN2O4/c20-15-6-4-5-14(13-15)16-7-2-1-3-10-22(16)18(25)21-19(17(23)24)8-11-26-12-9-19/h4-6,13,16H,1-3,7-12H2,(H,21,25)(H,23,24)
InChIKeyJWLFYZCMNPRAKD-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.09
Rot. Bonds3

About 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid

4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid (PubChem CID 131942598) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid
PubChem CID131942598
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C19H25FN2O4/c20-15-6-4-5-14(13-15)16-7-2-1-3-10-22(16)18(25)21-19(17(23)24)8-11-26-12-9-19/h4-6,13,16H,1-3,7-12H2,(H,21,25)(H,23,24)
InChIKeyJWLFYZCMNPRAKD-UHFFFAOYSA-N
XLogP3.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
N-(2-chlorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746949
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
2-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)pyrrolidine-1-carboxamide
CID 110900683
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746912
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51694842
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269
(2R)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-fluorophenyl)azepane-1-carboxamide
CID 126434486
3-[(2-methylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64891868

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid (CID 131942598) is 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N1CCCCCC1c1cccc(F)c1.
What is the InChIKey of 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid?
The InChIKey is JWLFYZCMNPRAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c20-15-6-4-5-14(13-15)16-7-2-1-3-10-22(16)18(25)21-19(17(23)24)8-11-26-12-9-19/h4-6,13,16H,1-3,7-12H2,(H,21,25)(H,23,24).
What are the key properties of 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid?
4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)azepane-1-carbonyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 131942598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).