(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one

C22H27NO2 — CID 24789456

IUPAC(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one
SMILESC[C@H]1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1
InChIKeyPHVHKJIQGLBSMI-ICSRJNTNSA-N
MW337.46 g/mol
LogP4.33
Rot. Bonds6

About (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one

(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one (PubChem CID 24789456) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one
PubChem CID24789456
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one
SMILESC[C@H]1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1
InChIKeyPHVHKJIQGLBSMI-ICSRJNTNSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
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2-Cyano-N-[(1R,2S)-2-(2,5-difluoro-phenoxy)-1-methyl-2-phenyl-ethyl]-butyramide
CID 44288173
2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-phenyl-ethyl]-butyramide
CID 44288269
2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-phenyl-ethyl]-3-methyl-butyramide
CID 44288577
(6S,9R,12R)-12-benzyl-6-[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926461
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
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N-[2-(3-methylphenoxy)ethyl]-3-phenylpropanamide
CID 1720819
2-(4-fluorophenyl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 2216265
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
1-[2-(4-Benzyl-phenoxy)-ethyl]-azepane
CID 10542930
(6R,9R,12S,16E)-6-benzyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 11203197

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one?
The IUPAC name of (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one (CID 24789456) is (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one.
What is the SMILES notation for (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one?
The canonical SMILES for (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one is C[C@H]1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one?
The InChIKey is PHVHKJIQGLBSMI-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27NO2/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1.
What are the key properties of (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one?
(5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one has a molecular weight of 337.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-[(2S)-1-phenoxy-3-phenylpropan-2-yl]azepan-2-one is sourced from PubChem (CID 24789456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).