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

C30H32F2N4O3 — CID 171809343

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

methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (PubChem CID 171809343) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
• PubChem CID: 171809343
• Molecular Formula: C30H32F2N4O3
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2cc(C(C)C)cc4c2CN(C)C(=O)N4C)CCC3)cn1
• InChI: InChI=1S/C30H32F2N4O3/c1-17(2)20-12-26-23(16-34(3)30(38)35(26)4)27(13-20)36-10-6-7-18-11-21(22(28(31)32)14-25(18)36)19-8-9-24(33-15-19)29(37)39-5/h8-9,11-15,17,28H,6-7,10,16H2,1-5H3
• InChIKey: JAKAJRHWZNGWOT-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (CID 171809343) is methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2cc(C(C)C)cc4c2CN(C)C(=O)N4C)CCC3)cn1.

What is the InChIKey of methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?

The InChIKey is JAKAJRHWZNGWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-17(2)20-12-26-23(16-34(3)30(38)35(26)4)27(13-20)36-10-6-7-18-11-21(22(28(31)32)14-25(18)36)19-8-9-24(33-15-19)29(37)39-5/h8-9,11-15,17,28H,6-7,10,16H2,1-5H3.

What are the key properties of methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?

methyl 5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 6.68, 5 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-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 171809343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).