1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C20H22ClFN4O — CID 166590565

IUPAC1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCCNC2)C1=O
InChIInChI=1S/C20H22ClFN4O/c1-13-5-4-7-16(22)19(13)25-12-14-10-24-18(21)9-17(14)26(20(25)27)15-6-2-3-8-23-11-15/h4-5,7,9-10,15,23H,2-3,6,8,11-12H2,1H3/t15-/m1/s1
InChIKeyRTEDPFKJEKZPMQ-OAHLLOKOSA-N
MW388.87 g/mol
LogP4.27
Rot. Bonds2

About 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 166590565) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID166590565
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCCNC2)C1=O
InChIInChI=1S/C20H22ClFN4O/c1-13-5-4-7-16(22)19(13)25-12-14-10-24-18(21)9-17(14)26(20(25)27)15-6-2-3-8-23-11-15/h4-5,7,9-10,15,23H,2-3,6,8,11-12H2,1H3/t15-/m1/s1
InChIKeyRTEDPFKJEKZPMQ-OAHLLOKOSA-N
XLogP4.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 166590565) is 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is Cc1cccc(F)c1N1Cc2cnc(Cl)cc2N([C@@H]2CCCCNC2)C1=O.
What is the InChIKey of 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is RTEDPFKJEKZPMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-13-5-4-7-16(22)19(13)25-12-14-10-24-18(21)9-17(14)26(20(25)27)15-6-2-3-8-23-11-15/h4-5,7,9-10,15,23H,2-3,6,8,11-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 388.87 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 166590565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).