methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

C26H28ClF2N5O4 — CID 156794223

About methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 156794223) has the molecular formula C26H28ClF2N5O4 and a molecular weight of 547.99 g/mol. Its IUPAC name is methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
• PubChem CID: 156794223
• Molecular Formula: C26H28ClF2N5O4
• Molecular Weight: 547.99 g/mol
• Exact Mass: 547.18
• IUPAC Name: methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3cc2/C(N)=C/NC(F)F)CC1
• InChI: InChI=1S/C26H28ClF2N5O4/c1-15-32-22-11-19(21(30)13-31-25(28)29)23(38-18-7-9-33(10-8-18)26(36)37-2)12-20(22)24(35)34(15)14-16-3-5-17(27)6-4-16/h3-6,11-13,18,25,31H,7-10,14,30H2,1-2H3/b21-13-
• InChIKey: NIAWCCGKJOICJJ-BKUYFWCQSA-N
• XLogP: 4.09
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.99
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?

The IUPAC name of methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 156794223) is methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3cc2/C(N)=C/NC(F)F)CC1.

What is the InChIKey of methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?

The InChIKey is NIAWCCGKJOICJJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4/c1-15-32-22-11-19(21(30)13-31-25(28)29)23(38-18-7-9-33(10-8-18)26(36)37-2)12-20(22)24(35)34(15)14-16-3-5-17(27)6-4-16/h3-6,11-13,18,25,31H,7-10,14,30H2,1-2H3/b21-13-.

What are the key properties of methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?

methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 547.99 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156794223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).