7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one

C13H11ClF2N4O — CID 176951058

IUPAC7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC3C(F)C32)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11ClF2N4O/c14-11-8(16)9-6(4-17-11)12(19-13(21)18-9)20-3-1-2-5-7(15)10(5)20/h4-5,7,10H,1-3H2,(H,18,19,21)
InChIKeyUOYBPFAPBZJVQG-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.05
Rot. Bonds1

About 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one

7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176951058) has the molecular formula C13H11ClF2N4O and a molecular weight of 312.71 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176951058
Molecular FormulaC13H11ClF2N4O
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC3C(F)C32)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H11ClF2N4O/c14-11-8(16)9-6(4-17-11)12(19-13(21)18-9)20-3-1-2-5-7(15)10(5)20/h4-5,7,10H,1-3H2,(H,18,19,21)
InChIKeyUOYBPFAPBZJVQG-UHFFFAOYSA-N
XLogP2.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one with MolForge

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Related Compounds

tert-butyl 3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645436
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095847
Tert-butyl 3-(7-chloro-8-fluoro-1-methyl-2-oxopyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172264403
(1S,5R)-3-(7-chloro-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174214089
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-(3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951106
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176951058) is 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCCC3C(F)C32)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is UOYBPFAPBZJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O/c14-11-8(16)9-6(4-17-11)12(19-13(21)18-9)20-3-1-2-5-7(15)10(5)20/h4-5,7,10H,1-3H2,(H,18,19,21).
What are the key properties of 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 312.71 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(7-fluoro-2-azabicyclo[4.1.0]heptan-2-yl)-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).