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

C28H34I2N4O6 — CID 90890926

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

tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 90890926) has the molecular formula C28H34I2N4O6 and a molecular weight of 776.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 90890926
• Molecular Formula: C28H34I2N4O6
• Molecular Weight: 776.41 g/mol
• Exact Mass: 776.06
• IUPAC Name: tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: CCN(CC)C(=O)C(Cc1cc(I)c(OC)c(I)c1)Nc1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1
• InChI: InChI=1S/C28H34I2N4O6/c1-8-34(9-2)24(35)21(14-16-12-17(29)23(38-7)18(30)13-16)32-26-31-20-11-10-19(15(3)22(20)25(36)39-26)33-27(37)40-28(4,5)6/h10-13,21H,8-9,14H2,1-7H3,(H,31,32)(H,33,37)
• InChIKey: TXNQPFKVPVKZDN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.41
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 90890926) is tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is CCN(CC)C(=O)C(Cc1cc(I)c(OC)c(I)c1)Nc1nc2ccc(NC(=O)OC(C)(C)C)c(C)c2c(=O)o1.

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

The InChIKey is TXNQPFKVPVKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34I2N4O6/c1-8-34(9-2)24(35)21(14-16-12-17(29)23(38-7)18(30)13-16)32-26-31-20-11-10-19(15(3)22(20)25(36)39-26)33-27(37)40-28(4,5)6/h10-13,21H,8-9,14H2,1-7H3,(H,31,32)(H,33,37).

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

tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 776.41 g/mol, XLogP of 5.95, 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-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 90890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).