(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide

C20H23FN2O — CID 93076892

IUPAC(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc([C@@H]2CCCCCN2C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H23FN2O/c1-15-7-5-8-16(13-15)19-11-3-2-4-12-23(19)20(24)22-18-10-6-9-17(21)14-18/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyASZZVASAIXTTLV-IBGZPJMESA-N
MW326.42 g/mol
LogP5.28
Rot. Bonds2

About (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide

(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 93076892) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID93076892
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc([C@@H]2CCCCCN2C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H23FN2O/c1-15-7-5-8-16(13-15)19-11-3-2-4-12-23(19)20(24)22-18-10-6-9-17(21)14-18/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyASZZVASAIXTTLV-IBGZPJMESA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746912
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51856550
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855870
(2S)-N-(3-fluorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7295920
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
(2R)-N-(3,5-dimethoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51855985

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide (CID 93076892) is (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide is Cc1cccc([C@@H]2CCCCCN2C(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is ASZZVASAIXTTLV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O/c1-15-7-5-8-16(13-15)19-11-3-2-4-12-23(19)20(24)22-18-10-6-9-17(21)14-18/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).