tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate

C31H32Cl3FN4O3 — CID 22648048

About tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate (PubChem CID 22648048) has the molecular formula C31H32Cl3FN4O3 and a molecular weight of 633.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 22648048
• Molecular Formula: C31H32Cl3FN4O3
• Molecular Weight: 633.98 g/mol
• Exact Mass: 632.15
• IUPAC Name: tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCc2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
• InChI: InChI=1S/C31H32Cl3FN4O3/c1-31(2,3)42-30(41)38-13-11-37(12-14-38)10-9-19-15-22(21-8-7-20(35)17-26(21)34)23-18-36-29(40)39(27(23)16-19)28-24(32)5-4-6-25(28)33/h4-8,15-17H,9-14,18H2,1-3H3,(H,36,40)
• InChIKey: DIKZMVJNAWJRQX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.98
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate (CID 22648048) is tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.

What is the InChIKey of tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is DIKZMVJNAWJRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl3FN4O3/c1-31(2,3)42-30(41)38-13-11-37(12-14-38)10-9-19-15-22(21-8-7-20(35)17-26(21)34)23-18-36-29(40)39(27(23)16-19)28-24(32)5-4-6-25(28)33/h4-8,15-17H,9-14,18H2,1-3H3,(H,36,40).

What are the key properties of tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 633.98 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 22648048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).