1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide

C30H31F2N5O2 — CID 166806612

IUPAC1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(C3CCOCC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C30H31F2N5O2/c1-33-30(38)26-14-20-6-5-19(18-7-10-39-11-8-18)12-24(20)29(35-26)37-9-3-4-21-13-23(22-16-34-36(2)17-22)25(28(31)32)15-27(21)37/h5-6,12-18,28H,3-4,7-11H2,1-2H3,(H,33,38)
InChIKeyARPTWDJWFZJEPL-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.91
Rot. Bonds5

About 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide (PubChem CID 166806612) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide
PubChem CID166806612
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(C3CCOCC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C30H31F2N5O2/c1-33-30(38)26-14-20-6-5-19(18-7-10-39-11-8-18)12-24(20)29(35-26)37-9-3-4-21-13-23(22-16-34-36(2)17-22)25(28(31)32)15-27(21)37/h5-6,12-18,28H,3-4,7-11H2,1-2H3,(H,33,38)
InChIKeyARPTWDJWFZJEPL-UHFFFAOYSA-N
XLogP5.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide?
The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide (CID 166806612) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(C3CCOCC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide?
The InChIKey is ARPTWDJWFZJEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-33-30(38)26-14-20-6-5-19(18-7-10-39-11-8-18)12-24(20)29(35-26)37-9-3-4-21-13-23(22-16-34-36(2)17-22)25(28(31)32)15-27(21)37/h5-6,12-18,28H,3-4,7-11H2,1-2H3,(H,33,38).
What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide?
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-(oxan-4-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 166806612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).