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

C27H25ClF2N4O3 — CID 171809873

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

methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (PubChem CID 171809873) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
• PubChem CID: 171809873
• Molecular Formula: C27H25ClF2N4O3
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.16
• IUPAC Name: methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2cc3c(cc2C(F)F)N(c2cc(Cl)cc4c2CN(C)C(=O)N4C)CCC3)cn1
• InChI: InChI=1S/C27H25ClF2N4O3/c1-32-14-20-23(33(2)27(32)36)10-17(28)11-24(20)34-8-4-5-15-9-18(19(25(29)30)12-22(15)34)16-6-7-21(31-13-16)26(35)37-3/h6-7,9-13,25H,4-5,8,14H2,1-3H3
• InChIKey: RDCTZRQCOLSIST-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (CID 171809873) is methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

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

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

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

The InChIKey is RDCTZRQCOLSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-32-14-20-23(33(2)27(32)36)10-17(28)11-24(20)34-8-4-5-15-9-18(19(25(29)30)12-22(15)34)16-6-7-21(31-13-16)26(35)37-3/h6-7,9-13,25H,4-5,8,14H2,1-3H3.

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

methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate has a molecular weight of 526.97 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(7-chloro-1,3-dimethyl-2-oxo-4H-quinazolin-5-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 171809873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).