tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

C32H35ClN4O6 — CID 91353633

About tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate

tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (PubChem CID 91353633) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
• PubChem CID: 91353633
• Molecular Formula: C32H35ClN4O6
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.22
• IUPAC Name: tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
• SMILES: COc1ccc(CC(Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H35ClN4O6/c1-19-21(18-34-31(40)43-32(2,3)4)9-16-25-27(19)29(39)42-30(35-25)36-26(17-20-7-14-24(41-6)15-8-20)28(38)37(5)23-12-10-22(33)11-13-23/h7-16,26H,17-18H2,1-6H3,(H,34,40)(H,35,36)
• InChIKey: UOPMTUUWVSOBLJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate (CID 91353633) is tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is COc1ccc(CC(Nc2nc3ccc(CNC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)c2ccc(Cl)cc2)cc1.

What is the InChIKey of tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

The InChIKey is UOPMTUUWVSOBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O6/c1-19-21(18-34-31(40)43-32(2,3)4)9-16-25-27(19)29(39)42-30(35-25)36-26(17-20-7-14-24(41-6)15-8-20)28(38)37(5)23-12-10-22(33)11-13-23/h7-16,26H,17-18H2,1-6H3,(H,34,40)(H,35,36).

What are the key properties of tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate?

tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate has a molecular weight of 607.11 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate is sourced from PubChem (CID 91353633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).