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

C13H12ClFN4O4 — CID 176950829

IUPAC7-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
SMILESO=c1nc(N2C3CC3OCCC2(O)O)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H12ClFN4O4/c14-10-8(15)9-5(4-16-10)11(18-12(20)17-9)19-6-3-7(6)23-2-1-13(19,21)22/h4,6-7,21-22H,1-3H2,(H,17,18,20)
InChIKeyKARXHKOMYZLSMB-UHFFFAOYSA-N
MW342.71 g/mol
LogP0.12
Rot. Bonds1

About 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

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 (PubChem CID 176950829) has the molecular formula C13H12ClFN4O4 and a molecular weight of 342.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID176950829
Molecular FormulaC13H12ClFN4O4
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC Name7-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
SMILESO=c1nc(N2C3CC3OCCC2(O)O)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H12ClFN4O4/c14-10-8(15)9-5(4-16-10)11(18-12(20)17-9)19-6-3-7(6)23-2-1-13(19,21)22/h4,6-7,21-22H,1-3H2,(H,17,18,20)
InChIKeyKARXHKOMYZLSMB-UHFFFAOYSA-N
XLogP0.12
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
6-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane-5,5-diol
CID 176951112
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-[(7R,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951355
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
7-chloro-8-fluoro-4-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951749
4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 178016902
8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(N2C3CC3OCCC2(O)O)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 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?
The InChIKey is KARXHKOMYZLSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O4/c14-10-8(15)9-5(4-16-10)11(18-12(20)17-9)19-6-3-7(6)23-2-1-13(19,21)22/h4,6-7,21-22H,1-3H2,(H,17,18,20).
What are the key properties of 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?
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 has a molecular weight of 342.71 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176950829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).