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

C14H15ClF2N4O — CID 176950903

IUPAC7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F
InChIInChI=1S/C14H15ClF2N4O/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13/h6-7,12H,2-5H2,1H3,(H,19,20,22)
InChIKeyRGRXITHVYDTHAA-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.03
Rot. Bonds1

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

7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176950903) has the molecular formula C14H15ClF2N4O and a molecular weight of 328.75 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID176950903
Molecular FormulaC14H15ClF2N4O
Molecular Weight328.75 g/mol
Exact Mass328.09
IUPAC Name7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F
InChIInChI=1S/C14H15ClF2N4O/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13/h6-7,12H,2-5H2,1H3,(H,19,20,22)
InChIKeyRGRXITHVYDTHAA-UHFFFAOYSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.03
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-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-4-(8-chloro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950956
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
CID 176951731
7-chloro-8-fluoro-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164535217
8-fluoro-7-(6-fluoro-5-methylisoquinolin-4-yl)-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951314
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one
CID 170368678
4-chloro-5-(2-methylpiperidin-1-yl)-1H-pyridazin-6-one
CID 82213966
[(2S)-2-tert-butyl-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] carbamate
CID 175526535
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103
3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde
CID 86648988
6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
CID 167468683
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 174273835

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176950903) is 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one is CC1CCCCN(c2nc(=O)[nH]c3c(F)c(Cl)ncc23)C1F.
What is the InChIKey of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is RGRXITHVYDTHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N4O/c1-7-4-2-3-5-21(12(7)17)13-8-6-18-11(15)9(16)10(8)19-14(22)20-13/h6-7,12H,2-5H2,1H3,(H,19,20,22).
What are the key properties of 7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one?
7-chloro-8-fluoro-4-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 328.75 g/mol, XLogP of 3.03, 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-(2-fluoro-3-methylazepan-1-yl)-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176950903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).