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'}

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Related Compounds

7-Chloro-4-[4-(4-trifluoromethylphenylaminocarbonyl)piperazin-1-yl]quinoline
CID 2809985
1-(4-Chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533445
N-[(4-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645260
N-[(3-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645262
N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645263
N-[(3-chloro-4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645264
N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645270
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645271
4-(3,5-dichloro-4-pyridinyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 2812117
4-(3,5-dichloro-4-pyridinyl)-N-(3,5-dimethylphenyl)-1,4-diazepane-1-carboxamide
CID 2812115
N-[4-(tert-butyl)phenyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 2812116
4-(3,5-dichloro-4-pyridinyl)-N-(1-naphthalenyl)-1,4-diazepane-1-carboxamide
CID 2812120

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).