(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H22N2O2 — CID 133122074

IUPAC(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccccc1-c1ccccc1)C2
InChIInChI=1S/C21H22N2O2/c1-22-17-12-11-16(20(22)24)13-23(14-17)21(25)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyUBKCAIZUYQNHTH-SJORKVTESA-N
MW334.42 g/mol
LogP3.05
Rot. Bonds2

About (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133122074) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133122074
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccccc1-c1ccccc1)C2
InChIInChI=1S/C21H22N2O2/c1-22-17-12-11-16(20(22)24)13-23(14-17)21(25)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyUBKCAIZUYQNHTH-SJORKVTESA-N
XLogP3.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(3R)-1,3-dimethyl-4-(2-phenylbenzoyl)piperazin-2-one
CID 95199734
(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one
CID 95832150
(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 90651349
(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70757896
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133122074) is (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccccc1-c1ccccc1)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UBKCAIZUYQNHTH-SJORKVTESA-N. The full InChI is InChI=1S/C21H22N2O2/c1-22-17-12-11-16(20(22)24)13-23(14-17)21(25)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 334.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133122074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).