(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one

C18H19NO2 — CID 142880307

IUPAC(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
SMILESCN1C(=O)C[C@@H](c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-19-16(14-8-4-2-5-9-14)13-21-17(12-18(19)20)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyJYDNZCFGAIRCLA-IRXDYDNUSA-N
MW281.36 g/mol
LogP3.35
Rot. Bonds2

About (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one

(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one (PubChem CID 142880307) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
PubChem CID142880307
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
SMILESCN1C(=O)C[C@@H](c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2/c1-19-16(14-8-4-2-5-9-14)13-21-17(12-18(19)20)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyJYDNZCFGAIRCLA-IRXDYDNUSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-phenyloxirane
CID 7276
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(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
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4-phenyl-1,3-dioxolan-2-one
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1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
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CID 500287

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one?
The IUPAC name of (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one (CID 142880307) is (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one.
What is the SMILES notation for (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one?
The canonical SMILES for (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one is CN1C(=O)C[C@@H](c2ccccc2)OC[C@H]1c1ccccc1.
What is the InChIKey of (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one?
The InChIKey is JYDNZCFGAIRCLA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO2/c1-19-16(14-8-4-2-5-9-14)13-21-17(12-18(19)20)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one?
(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one has a molecular weight of 281.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one is sourced from PubChem (CID 142880307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).