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

C13H11ClF2N4O2 — CID 176951596

IUPAC7-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
SMILESO=c1nc(N2CCOC[C@H]3C2[C@@H]3F)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11ClF2N4O2/c14-11-8(16)9-5(3-17-11)12(19-13(21)18-9)20-1-2-22-4-6-7(15)10(6)20/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6-,7-,10?/m1/s1
InChIKeyRVFYYLXLLYJEGE-KTWZPZHPSA-N
MW328.71 g/mol
LogP1.28
Rot. Bonds1

About 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

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 (PubChem CID 176951596) has the molecular formula C13H11ClF2N4O2 and a molecular weight of 328.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID176951596
Molecular FormulaC13H11ClF2N4O2
Molecular Weight328.71 g/mol
Exact Mass328.05
IUPAC Name7-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
SMILESO=c1nc(N2CCOC[C@H]3C2[C@@H]3F)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11ClF2N4O2/c14-11-8(16)9-5(3-17-11)12(19-13(21)18-9)20-1-2-22-4-6-7(15)10(6)20/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6-,7-,10?/m1/s1
InChIKeyRVFYYLXLLYJEGE-KTWZPZHPSA-N
XLogP1.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,7S,8S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176338190
(1R,7R,8R)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176338445
2-(7-Chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176338478
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-5,8-difluoro-4-[(1S,8S)-8-iodo-5-oxa-2-azabicyclo[5.1.0]oct-6-en-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950930
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
(1R,7S)-2-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176951259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(N2CCOC[C@H]3C2[C@@H]3F)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 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?
The InChIKey is RVFYYLXLLYJEGE-KTWZPZHPSA-N. The full InChI is InChI=1S/C13H11ClF2N4O2/c14-11-8(16)9-5(3-17-11)12(19-13(21)18-9)20-1-2-22-4-6-7(15)10(6)20/h3,6-7,10H,1-2,4H2,(H,18,19,21)/t6-,7-,10?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 328.71 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176951596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).