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

C27H25F2N3O3 — CID 171809020

IUPACmethyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)N(C)C(=O)CC4)CCC3)cn1
InChIInChI=1S/C27H25F2N3O3/c1-31-23-13-19(8-5-16(23)7-10-25(31)33)32-11-3-4-17-12-20(21(26(28)29)14-24(17)32)18-6-9-22(30-15-18)27(34)35-2/h5-6,8-9,12-15,26H,3-4,7,10-11H2,1-2H3
InChIKeyLAPQJDCGODRMJD-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.47
Rot. Bonds4

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

methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (PubChem CID 171809020) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
PubChem CID171809020
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Namemethyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)N(C)C(=O)CC4)CCC3)cn1
InChIInChI=1S/C27H25F2N3O3/c1-31-23-13-19(8-5-16(23)7-10-25(31)33)32-11-3-4-17-12-20(21(26(28)29)14-24(17)32)18-6-9-22(30-15-18)27(34)35-2/h5-6,8-9,12-15,26H,3-4,7,10-11H2,1-2H3
InChIKeyLAPQJDCGODRMJD-UHFFFAOYSA-N
XLogP5.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (CID 171809020) is methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)N(C)C(=O)CC4)CCC3)cn1.
What is the InChIKey of methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The InChIKey is LAPQJDCGODRMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-31-23-13-19(8-5-16(23)7-10-25(31)33)32-11-3-4-17-12-20(21(26(28)29)14-24(17)32)18-6-9-22(30-15-18)27(34)35-2/h5-6,8-9,12-15,26H,3-4,7,10-11H2,1-2H3.
What are the key properties of methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 171809020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).