N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide

C21H25FN2O — CID 99957918

IUPACN-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN2O/c1-16(25)23-20-11-9-17(10-12-20)15-24-13-4-2-3-8-21(24)18-6-5-7-19(22)14-18/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3,(H,23,25)/t21-/m0/s1
InChIKeyROZZFMXOZYNKGM-NRFANRHFSA-N
MW340.44 g/mol
LogP4.90
Rot. Bonds4

About N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide

N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide (PubChem CID 99957918) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
PubChem CID99957918
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC NameN-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN2O/c1-16(25)23-20-11-9-17(10-12-20)15-24-13-4-2-3-8-21(24)18-6-5-7-19(22)14-18/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3,(H,23,25)/t21-/m0/s1
InChIKeyROZZFMXOZYNKGM-NRFANRHFSA-N
XLogP4.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[[2-(4-chloro-1-methylpyrazol-5-yl)azepan-1-yl]methyl]phenyl]acetamide
CID 56832365
N-[3-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 86952041
2-[3-[[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 95895040
N-[4-[[2-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 110254674
(2R)-2-(3-fluorophenyl)-1-(furan-2-ylmethyl)piperidine
CID 95885782
2-[[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124754983
N-cyclopropyl-2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 97314178
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 56914593
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane
CID 99930686
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide (CID 99957918) is N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCCC[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is ROZZFMXOZYNKGM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-16(25)23-20-11-9-17(10-12-20)15-24-13-4-2-3-8-21(24)18-6-5-7-19(22)14-18/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3,(H,23,25)/t21-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 340.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 99957918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).