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

C13H12ClFN4O — CID 176951423

IUPAC4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC3CC32)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H12ClFN4O/c14-11-9(15)10-7(5-16-11)12(18-13(20)17-10)19-3-1-2-6-4-8(6)19/h5-6,8H,1-4H2,(H,17,18,20)
InChIKeyRYSRWMSTHVECDC-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.10
Rot. Bonds1

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

4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176951423) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176951423
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CCCC3CC32)c2cnc(Cl)c(F)c2[nH]1
InChIInChI=1S/C13H12ClFN4O/c14-11-9(15)10-7(5-16-11)12(18-13(20)17-10)19-3-1-2-6-4-8(6)19/h5-6,8H,1-4H2,(H,17,18,20)
InChIKeyRYSRWMSTHVECDC-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170594085
7-chloro-8-fluoro-4-[8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-en-3-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 172109615
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-[(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
4-(2-fluoro-3-methylazepan-1-yl)-7,8-dimethyl-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951269

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176951423) is 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is O=c1nc(N2CCCC3CC32)c2cnc(Cl)c(F)c2[nH]1.
What is the InChIKey of 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is RYSRWMSTHVECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c14-11-9(15)10-7(5-16-11)12(18-13(20)17-10)19-3-1-2-6-4-8(6)19/h5-6,8H,1-4H2,(H,17,18,20).
What are the key properties of 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?
4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 294.72 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176951423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).