(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one

C19H22N2O — CID 15038927

IUPAC(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one
SMILESC[C@@H]1C(=O)N[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-13-17(15-9-5-3-6-10-15)21-18(14(2)20-19(13)22)16-11-7-4-8-12-16/h3-14,17-18,21H,1-2H3,(H,20,22)/t13-,14+,17+,18-/m0/s1
InChIKeyLXELDKCWRBMBFC-JFTQMJAMSA-N
MW294.40 g/mol
LogP3.21
Rot. Bonds2

About (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one

(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one (PubChem CID 15038927) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one
PubChem CID15038927
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one
SMILESC[C@@H]1C(=O)N[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-13-17(15-9-5-3-6-10-15)21-18(14(2)20-19(13)22)16-11-7-4-8-12-16/h3-14,17-18,21H,1-2H3,(H,20,22)/t13-,14+,17+,18-/m0/s1
InChIKeyLXELDKCWRBMBFC-JFTQMJAMSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S,5R)-3,5-dimethyl-4-phenylpyrrolidin-2-one
CID 15432500
(4S)-4-(chloroamino)-3-methyl-5-phenylpyrrolidin-2-one
CID 154994053
(3S,4S)-3-ethyl-4-phenylazetidin-2-one
CID 7056749
(3S,4S)-3-fluoro-4-phenylazetidin-2-one
CID 101430981
4-(3-fluorophenyl)-3-methylazetidin-2-one
CID 114873177
6,13-dimethyl-7,14-diphenyl-1,8-diazacyclotetradeca-4,11-diene-2,9-dione
CID 75307773
5-chloro-6-methyl-2-phenyl-1,3-diazinan-4-one
CID 78207197
3-benzyl-4-methylazetidin-2-one
CID 55255467
(3R,4S)-3-methyl-4-phenylpyrrolidine-2,5-dione
CID 917022
(2R,3S,5R,6S)-2,6-bis(4-fluorophenyl)-3,5-dimethylpiperidin-4-one
CID 98345871
(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 101033464
2-ethyl-6-methyl-5-phenyl-1,3-diazinan-4-one
CID 78268048

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one?
The IUPAC name of (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one (CID 15038927) is (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one?
The canonical SMILES for (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one is C[C@@H]1C(=O)N[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one?
The InChIKey is LXELDKCWRBMBFC-JFTQMJAMSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-17(15-9-5-3-6-10-15)21-18(14(2)20-19(13)22)16-11-7-4-8-12-16/h3-14,17-18,21H,1-2H3,(H,20,22)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one?
(2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one has a molecular weight of 294.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S,7R)-3,6-dimethyl-2,7-diphenyl-1,4-diazepan-5-one is sourced from PubChem (CID 15038927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).