7-chloro-4-[(1S,7S)-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 176951282

IUPAC7-chloro-4-[(1S,7S)-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(N2CCOC[C@@H]3[C@H]2C3(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)/t6-,9+/m1/s1
InChIKeyOLSVZRIHCGAIRM-MUWHJKNJSA-N
MW346.70 g/mol
LogP1.58
Rot. Bonds1

About 7-chloro-4-[(1S,7S)-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-[(1S,7S)-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 176951282) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 7-chloro-4-[(1S,7S)-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-[(1S,7S)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176951282
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name7-chloro-4-[(1S,7S)-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(N2CCOC[C@@H]3[C@H]2C3(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)/t6-,9+/m1/s1
InChIKeyOLSVZRIHCGAIRM-MUWHJKNJSA-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-[(1S,7S)-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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(1S,7S)-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-[(1S,7S)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176951282) is 7-chloro-4-[(1S,7S)-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-[(1S,7S)-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-[(1S,7S)-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(N2CCOC[C@@H]3[C@H]2C3(F)F)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 7-chloro-4-[(1S,7S)-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-MUWHJKNJSA-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)/t6-,9+/m1/s1.
What are the key properties of 7-chloro-4-[(1S,7S)-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-[(1S,7S)-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-[(1S,7S)-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 176951282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).