(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C15H20FNO3 — CID 95723572

IUPAC(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@](O)(CO)CC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyFCINWTDGHYCKIV-HNNXBMFYSA-N
MW281.33 g/mol
LogP1.48
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 95723572) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID95723572
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@](O)(CO)CC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyFCINWTDGHYCKIV-HNNXBMFYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 95723572) is (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@](O)(CO)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FCINWTDGHYCKIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1.
What are the key properties of (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 281.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 95723572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).