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

C23H22F2N4O — CID 166976538

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCN1C=C(C=N1)C2=C(C=C3C(=C2)CCCN3C4=CC=CC5=C4CCC(=O)N5)C(F)F
InChIInChI=1S/C23H22F2N4O/c1-28-13-15(12-26-28)17-10-14-4-3-9-29(21(14)11-18(17)23(24)25)20-6-2-5-19-16(20)7-8-22(30)27-19/h2,5-6,10-13,23H,3-4,7-9H2,1H3,(H,27,30)
InChIKeyXNLAESZZNDJBIS-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.70
Rot. Bonds3

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

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 166976538) has the molecular formula C23H22F2N4O and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID166976538
Molecular FormulaC23H22F2N4O
Molecular Weight408.40 g/mol
Exact Mass408.18
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCN1C=C(C=N1)C2=C(C=C3C(=C2)CCCN3C4=CC=CC5=C4CCC(=O)N5)C(F)F
InChIInChI=1S/C23H22F2N4O/c1-28-13-15(12-26-28)17-10-14-4-3-9-29(21(14)11-18(17)23(24)25)20-6-2-5-19-16(20)7-8-22(30)27-19/h2,5-6,10-13,23H,3-4,7-9H2,1H3,(H,27,30)
InChIKeyXNLAESZZNDJBIS-UHFFFAOYSA-N
XLogP3.70
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity634

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 166976538) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one is CN1C=C(C=N1)C2=C(C=C3C(=C2)CCCN3C4=CC=CC5=C4CCC(=O)N5)C(F)F.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XNLAESZZNDJBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-28-13-15(12-26-28)17-10-14-4-3-9-29(21(14)11-18(17)23(24)25)20-6-2-5-19-16(20)7-8-22(30)27-19/h2,5-6,10-13,23H,3-4,7-9H2,1H3,(H,27,30).
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 408.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 166976538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).