(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H9ClFNO3 — CID 95985310

IUPAC(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1c(F)cccc1Cl)C2
InChIInChI=1S/C12H9ClFNO3/c13-7-2-1-3-8(14)10(7)11(16)15-5-6-4-9(15)12(17)18-6/h1-3,6,9H,4-5H2/t6-,9-/m1/s1
InChIKeyUYZQAALRULIEHW-HZGVNTEJSA-N
MW269.66 g/mol
LogP1.62
Rot. Bonds1

About (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985310) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985310
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Name(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1c(F)cccc1Cl)C2
InChIInChI=1S/C12H9ClFNO3/c13-7-2-1-3-8(14)10(7)11(16)15-5-6-4-9(15)12(17)18-6/h1-3,6,9H,4-5H2/t6-,9-/m1/s1
InChIKeyUYZQAALRULIEHW-HZGVNTEJSA-N
XLogP1.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985308
(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985279
4-(2-chloro-6-fluorobenzoyl)piperazine-2,6-dione
CID 66083390
5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(2-chloro-6-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81209256
(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211858
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738
(2-chloro-6-fluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 52985815
(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211844

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985310) is (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@H]1N(C(=O)c1c(F)cccc1Cl)C2.
What is the InChIKey of (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is UYZQAALRULIEHW-HZGVNTEJSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c13-7-2-1-3-8(14)10(7)11(16)15-5-6-4-9(15)12(17)18-6/h1-3,6,9H,4-5H2/t6-,9-/m1/s1.
What are the key properties of (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 269.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).