4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H31BrFN3O5 — CID 167747326

About 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 167747326) has the molecular formula C30H31BrFN3O5 and a molecular weight of 612.50 g/mol. Its IUPAC name is 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 167747326
• Molecular Formula: C30H31BrFN3O5
• Molecular Weight: 612.50 g/mol
• Exact Mass: 611.14
• IUPAC Name: 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCC(CC)NC(=O)C1CN(C(=O)C(=O)N(C)Cc2cc(F)ccc2Oc2ccc(Br)cc2)c2ccccc2O1
• InChI: InChI=1S/C30H31BrFN3O5/c1-4-22(5-2)33-28(36)27-18-35(24-8-6-7-9-26(24)40-27)30(38)29(37)34(3)17-19-16-21(32)12-15-25(19)39-23-13-10-20(31)11-14-23/h6-16,22,27H,4-5,17-18H2,1-3H3,(H,33,36)
• InChIKey: PGINTHDMLHPLJZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 167747326) is 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(CC)NC(=O)C1CN(C(=O)C(=O)N(C)Cc2cc(F)ccc2Oc2ccc(Br)cc2)c2ccccc2O1.

What is the InChIKey of 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PGINTHDMLHPLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrFN3O5/c1-4-22(5-2)33-28(36)27-18-35(24-8-6-7-9-26(24)40-27)30(38)29(37)34(3)17-19-16-21(32)12-15-25(19)39-23-13-10-20(31)11-14-23/h6-16,22,27H,4-5,17-18H2,1-3H3,(H,33,36).

What are the key properties of 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 612.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 167747326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).