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

C15H18ClFN4O — CID 176951508

IUPAC7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1c(Cl)ncc2c(N3CCCCC(C)C3F)nc(=O)[nH]c12
InChIInChI=1S/C15H18ClFN4O/c1-8-5-3-4-6-21(13(8)17)14-10-7-18-12(16)9(2)11(10)19-15(22)20-14/h7-8,13H,3-6H2,1-2H3,(H,19,20,22)
InChIKeyRSKNUQYHAOOXPK-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.20
Rot. Bonds1

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

7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176951508) has the molecular formula C15H18ClFN4O and a molecular weight of 324.79 g/mol. Its IUPAC name is 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176951508
Molecular FormulaC15H18ClFN4O
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1c(Cl)ncc2c(N3CCCCC(C)C3F)nc(=O)[nH]c12
InChIInChI=1S/C15H18ClFN4O/c1-8-5-3-4-6-21(13(8)17)14-10-7-18-12(16)9(2)11(10)19-15(22)20-14/h7-8,13H,3-6H2,1-2H3,(H,19,20,22)
InChIKeyRSKNUQYHAOOXPK-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-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 4-(2,7-dichloro-8-fluoro-2-methyl-1H-pyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 170594085
(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-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
8-fluoro-7-methyl-4-(3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951106
4-(2-fluoro-3-methylazepan-1-yl)-7,8-dimethyl-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951269
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
4-(2-azabicyclo[4.1.0]heptan-2-yl)-7-chloro-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951423

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176951508) is 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one is Cc1c(Cl)ncc2c(N3CCCCC(C)C3F)nc(=O)[nH]c12.
What is the InChIKey of 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is RSKNUQYHAOOXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O/c1-8-5-3-4-6-21(13(8)17)14-10-7-18-12(16)9(2)11(10)19-15(22)20-14/h7-8,13H,3-6H2,1-2H3,(H,19,20,22).
What are the key properties of 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 324.79 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-fluoro-3-methylazepan-1-yl)-8-methyl-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176951508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).