5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one

C30H30F2N4O2 — CID 177343950

IUPAC5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one
SMILESCc1cc2c(N3CCCc4cc(-c5cnn(C6CCC(=O)CC6)c5)c(C(F)F)cc43)cccc2n(C)c1=O
InChIInChI=1S/C30H30F2N4O2/c1-18-13-25-26(34(2)30(18)38)6-3-7-27(25)35-12-4-5-19-14-23(24(29(31)32)15-28(19)35)20-16-33-36(17-20)21-8-10-22(37)11-9-21/h3,6-7,13-17,21,29H,4-5,8-12H2,1-2H3
InChIKeyDRKIGNCICACXDE-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.42
Rot. Bonds4

About 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one

5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one (PubChem CID 177343950) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one
PubChem CID177343950
Molecular FormulaC30H30F2N4O2
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one
SMILESCc1cc2c(N3CCCc4cc(-c5cnn(C6CCC(=O)CC6)c5)c(C(F)F)cc43)cccc2n(C)c1=O
InChIInChI=1S/C30H30F2N4O2/c1-18-13-25-26(34(2)30(18)38)6-3-7-27(25)35-12-4-5-19-14-23(24(29(31)32)15-28(19)35)20-16-33-36(17-20)21-8-10-22(37)11-9-21/h3,6-7,13-17,21,29H,4-5,8-12H2,1-2H3
InChIKeyDRKIGNCICACXDE-UHFFFAOYSA-N
XLogP6.42
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[4-[4-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177343947
2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione
CID 177343997
5-[7-(difluoromethyl)-6-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-7-propan-2-ylquinolin-2-one
CID 171809615
2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetamide
CID 177223835
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 166976538
7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one
CID 177223867
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
CID 138618706
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
CID 175866923
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline
CID 145408766
5-[4-[4-[7-chloro-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177344108
3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 177344009
3-[6-[4-[5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-1,6-naphthyridin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 177344157

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one?
The IUPAC name of 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one (CID 177343950) is 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one?
The canonical SMILES for 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one is Cc1cc2c(N3CCCc4cc(-c5cnn(C6CCC(=O)CC6)c5)c(C(F)F)cc43)cccc2n(C)c1=O.
What is the InChIKey of 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one?
The InChIKey is DRKIGNCICACXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-18-13-25-26(34(2)30(18)38)6-3-7-27(25)35-12-4-5-19-14-23(24(29(31)32)15-28(19)35)20-16-33-36(17-20)21-8-10-22(37)11-9-21/h3,6-7,13-17,21,29H,4-5,8-12H2,1-2H3.
What are the key properties of 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one?
5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one has a molecular weight of 516.59 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one is sourced from PubChem (CID 177343950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).