7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

C13H10ClF3N4O2 — CID 176950985

IUPAC7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOCC3C2C3(F)F)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-7(15)8-5(3-18-10)11(20-12(22)19-8)21-1-2-23-4-6-9(21)13(6,16)17/h3,6,9H,1-2,4H2,(H,19,20,22)
InChIKeyOLSVZRIHCGAIRM-UHFFFAOYSA-N
MW346.70 g/mol
LogP1.58
Rot. Bonds1

About 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176950985) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176950985
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCOCC3C2C3(F)F)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-7(15)8-5(3-18-10)11(20-12(22)19-8)21-1-2-23-4-6-9(21)13(6,16)17/h3,6,9H,1-2,4H2,(H,19,20,22)
InChIKeyOLSVZRIHCGAIRM-UHFFFAOYSA-N
XLogP1.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-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

7-chloro-4-(5,5-dihydroxy-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950829
7-chloro-8-fluoro-4-[(1S,7R)-8-fluoro-8lambda3-ioda-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950910
7-chloro-8-fluoro-4-[(1R,7S)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950962
7-chloro-4-[(8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951006
7-chloro-8-fluoro-4-[(8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951052
8-fluoro-7-methyl-4-(6-methyl-1,4-oxazepan-4-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951078
7-chloro-4-[(1S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951246
7-chloro-8-fluoro-4-[(1S,6R,7S)-7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951340
7-chloro-8-fluoro-4-[(7R,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951355
4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951423
7-chloro-8-fluoro-4-[(7R,8R)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951596
7-chloro-4-[(1R,7R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951674

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176950985) is 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCOCC3C2C3(F)F)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is OLSVZRIHCGAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c14-10-7(15)8-5(3-18-10)11(20-12(22)19-8)21-1-2-23-4-6-9(21)13(6,16)17/h3,6,9H,1-2,4H2,(H,19,20,22).
What are the key properties of 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 346.70 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176950985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).