1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid

C13H16FNO3 — CID 115055650

IUPAC1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
SMILESO=C(O)C1(O)CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO3/c14-10-2-4-11(5-3-10)15-8-1-6-13(18,7-9-15)12(16)17/h2-5,18H,1,6-9H2,(H,16,17)
InChIKeyOUYFXPXYBKLSDJ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.63
Rot. Bonds2

About 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid

1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid (PubChem CID 115055650) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
PubChem CID115055650
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
SMILESO=C(O)C1(O)CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO3/c14-10-2-4-11(5-3-10)15-8-1-6-13(18,7-9-15)12(16)17/h2-5,18H,1,6-9H2,(H,16,17)
InChIKeyOUYFXPXYBKLSDJ-UHFFFAOYSA-N
XLogP1.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(4-methoxyphenyl)azepane-4-carboxylic acid
CID 115055659
3-fluoro-1-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 115055627
4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
CID 115055686
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid
CID 72941267
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
4-(4-fluorophenyl)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 59527745
[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 95722350
[1-(4-fluorophenyl)cyclopentyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763134
1-(4-piperidin-1-ylphenyl)cyclopropane-1-carboxylic acid
CID 112558554
1-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 51246196
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129483740
3,3-difluoro-1-(4-fluorophenyl)pyrrolidine
CID 117007610

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid (CID 115055650) is 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid is O=C(O)C1(O)CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid?
The InChIKey is OUYFXPXYBKLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-2-4-11(5-3-10)15-8-1-6-13(18,7-9-15)12(16)17/h2-5,18H,1,6-9H2,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid?
1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid is sourced from PubChem (CID 115055650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).