(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H20ClFN2O2 — CID 70759785

IUPAC(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H20ClFN2O2/c1-2-7-21-13-5-3-12(17(21)23)9-20(10-13)16(22)11-4-6-14(18)15(19)8-11/h4,6,8,12-13H,2-3,5,7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyJZPSASDQDWVBCS-QWHCGFSZSA-N
MW338.81 g/mol
LogP2.95
Rot. Bonds3

About (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70759785) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70759785
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H20ClFN2O2/c1-2-7-21-13-5-3-12(17(21)23)9-20(10-13)16(22)11-4-6-14(18)15(19)8-11/h4,6,8,12-13H,2-3,5,7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyJZPSASDQDWVBCS-QWHCGFSZSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1R,5S)-3-(2,6-difluoro-3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115037
2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70733295
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133132481
(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113638
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70759785) is (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is JZPSASDQDWVBCS-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-2-7-21-13-5-3-12(17(21)23)9-20(10-13)16(22)11-4-6-14(18)15(19)8-11/h4,6,8,12-13H,2-3,5,7,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 338.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70759785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).