methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate

C25H20F2N4O2 — CID 156895096

IUPACmethyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1
InChIInChI=1S/C25H20F2N4O2/c1-33-25(32)21-10-15-5-2-3-7-18(15)24(30-21)31-8-4-6-16-9-19(17-12-28-14-29-13-17)20(23(26)27)11-22(16)31/h2-3,5,7,9-14,23H,4,6,8H2,1H3
InChIKeyVJUFWBMROQVLCN-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.50
Rot. Bonds4

About methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate

methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate (PubChem CID 156895096) has the molecular formula C25H20F2N4O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
PubChem CID156895096
Molecular FormulaC25H20F2N4O2
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Namemethyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1
InChIInChI=1S/C25H20F2N4O2/c1-33-25(32)21-10-15-5-2-3-7-18(15)24(30-21)31-8-4-6-16-9-19(17-12-28-14-29-13-17)20(23(26)27)11-22(16)31/h2-3,5,7,9-14,23H,4,6,8H2,1H3
InChIKeyVJUFWBMROQVLCN-UHFFFAOYSA-N
XLogP5.50
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate (CID 156895096) is methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate is COC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1.
What is the InChIKey of methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate?
The InChIKey is VJUFWBMROQVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2/c1-33-25(32)21-10-15-5-2-3-7-18(15)24(30-21)31-8-4-6-16-9-19(17-12-28-14-29-13-17)20(23(26)27)11-22(16)31/h2-3,5,7,9-14,23H,4,6,8H2,1H3.
What are the key properties of methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate?
methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 156895096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).