1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one

C23H16ClFN4O3 — CID 177048221

IUPAC1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one
SMILESCOc1cc2oc(-c3nn(-c4ccc(Cl)cc4F)c4cc(C)c(C)cc4c3=O)nc2cn1
InChIInChI=1S/C23H16ClFN4O3/c1-11-6-14-18(7-12(11)2)29(17-5-4-13(24)8-15(17)25)28-21(22(14)30)23-27-16-10-26-20(31-3)9-19(16)32-23/h4-10H,1-3H3
InChIKeyHRAJJZMTSDBZDM-UHFFFAOYSA-N
MW450.86 g/mol
LogP5.01
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one

1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one (PubChem CID 177048221) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one
PubChem CID177048221
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one
SMILESCOc1cc2oc(-c3nn(-c4ccc(Cl)cc4F)c4cc(C)c(C)cc4c3=O)nc2cn1
InChIInChI=1S/C23H16ClFN4O3/c1-11-6-14-18(7-12(11)2)29(17-5-4-13(24)8-15(17)25)28-21(22(14)30)23-27-16-10-26-20(31-3)9-19(16)32-23/h4-10H,1-3H3
InChIKeyHRAJJZMTSDBZDM-UHFFFAOYSA-N
XLogP5.01
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one
CID 177048307
1-(4-chloro-2-fluorophenyl)-3-[(Z)-1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-6,7-dimethylcinnolin-4-one
CID 177048106
1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-4-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]cinnoline-3-carboxamide
CID 177048189
1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide
CID 177048081
1-(4-chloro-2-fluorophenyl)-7-methyl-3-[5-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]pyrido[3,2-c]pyridazin-4-one
CID 177048267
1-(4-chloro-2-fluorophenyl)-N-(5-chloropyrazin-2-yl)-6,7-dimethyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide
CID 177048322
1-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-4-yl)-6,7-dimethyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide
CID 177048386
3-(4-chloro-2-methoxyphenyl)-5-methyl-1,3,4-oxadiazol-2-one
CID 10562062
1-(4-chloro-2-fluorophenyl)-N-(2,6-dimethyl-4-pyridinyl)-6,7-dimethyl-4-oxopyrido[3,2-c]pyridazine-3-carboxamide
CID 177047950
1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-4-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-c]pyridazine-3-carboxamide
CID 177048327
1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-4-oxo-N-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-c]pyridazine-3-carboxamide
CID 177048133
3-(4-chloro-2-fluorophenyl)-5-[4-(3,4-dimethoxyphenyl)butoxy]-1,3,4-oxadiazol-2-one
CID 172836087

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one (CID 177048221) is 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one is COc1cc2oc(-c3nn(-c4ccc(Cl)cc4F)c4cc(C)c(C)cc4c3=O)nc2cn1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one?
The InChIKey is HRAJJZMTSDBZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c1-11-6-14-18(7-12(11)2)29(17-5-4-13(24)8-15(17)25)28-21(22(14)30)23-27-16-10-26-20(31-3)9-19(16)32-23/h4-10H,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one?
1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one has a molecular weight of 450.86 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(6-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylcinnolin-4-one is sourced from PubChem (CID 177048221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).