(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

C18H17NO2 — CID 11185072

IUPAC(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCN1C(=O)[C@@H]2O[C@@H](c3ccccc3)[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m0/s1
InChIKeyQVGJMLNUOQHRAS-VVLHAWIVSA-N
MW279.34 g/mol
LogP2.75
Rot. Bonds2

About (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (PubChem CID 11185072) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
PubChem CID11185072
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
SMILESCN1C(=O)[C@@H]2O[C@@H](c3ccccc3)[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m0/s1
InChIKeyQVGJMLNUOQHRAS-VVLHAWIVSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one (CID 11185072) is (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is CN1C(=O)[C@@H]2O[C@@H](c3ccccc3)[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is QVGJMLNUOQHRAS-VVLHAWIVSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one?
(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 279.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 11185072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).