3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline

C17H13Cl2F2N2OP — CID 170438239

IUPAC3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline
SMILESCc1nc2cc(F)c(-c3cnc(P(C)(C)=O)c(F)c3)cc2c(Cl)c1Cl
InChIInChI=1S/C17H13Cl2F2N2OP/c1-8-15(18)16(19)11-5-10(12(20)6-14(11)23-8)9-4-13(21)17(22-7-9)25(2,3)24/h4-7H,1-3H3
InChIKeyCXOHCJFIANAGKU-UHFFFAOYSA-N
MW401.18 g/mol
LogP5.44
Rot. Bonds2

About 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline

3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline (PubChem CID 170438239) has the molecular formula C17H13Cl2F2N2OP and a molecular weight of 401.18 g/mol. Its IUPAC name is 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline.

Molecular Properties

Compound Name3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline
PubChem CID170438239
Molecular FormulaC17H13Cl2F2N2OP
Molecular Weight401.18 g/mol
Exact Mass400.01
IUPAC Name3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline
SMILESCc1nc2cc(F)c(-c3cnc(P(C)(C)=O)c(F)c3)cc2c(Cl)c1Cl
InChIInChI=1S/C17H13Cl2F2N2OP/c1-8-15(18)16(19)11-5-10(12(20)6-14(11)23-8)9-4-13(21)17(22-7-9)25(2,3)24/h4-7H,1-3H3
InChIKeyCXOHCJFIANAGKU-UHFFFAOYSA-N
XLogP5.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-dimethylphosphane
CID 170446520
2-[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-1,4-oxaphosphinan-4-ium 4-oxide
CID 175969126
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
CID 170438109
3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 170446409
[5-(7,8-dichloro-3-fluoro-6-methyl-1,5-naphthyridin-2-yl)pyrimidin-2-yl]-dimethylphosphane
CID 170446076
3-chloro-7-fluoro-2,4-dimethyl-6-(2-methylpyrimidin-5-yl)-1,5-naphthyridine
CID 166558223
6-bromo-3,4-dichloro-5,7-difluoro-2-methylquinoline
CID 170448621
3,4-dichloro-2,6-dimethylquinoline
CID 54483448
4-chloro-6,7-difluoro-2-methyl-3-propan-2-ylquinoline
CID 62913699
3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
CID 170449424
3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
CID 170444845
2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
CID 145244387

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline?
The IUPAC name of 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline (CID 170438239) is 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline.
What is the SMILES notation for 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline?
The canonical SMILES for 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline is Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)c(F)c3)cc2c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline?
The InChIKey is CXOHCJFIANAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N2OP/c1-8-15(18)16(19)11-5-10(12(20)6-14(11)23-8)9-4-13(21)17(22-7-9)25(2,3)24/h4-7H,1-3H3.
What are the key properties of 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline?
3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline has a molecular weight of 401.18 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline is sourced from PubChem (CID 170438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).