[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate

C30H38N4O8S — CID 66870601

About [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 66870601) has the molecular formula C30H38N4O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 66870601
• Molecular Formula: C30H38N4O8S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.24
• IUPAC Name: [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: CN1CCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3CCOc4ccccc43)CC2C1=O
• InChI: InChI=1S/C30H38N4O8S/c1-33-13-7-3-2-4-8-19-18-30(19,28(37)32-43(39,40)21-11-12-21)31-26(35)22-16-20(17-23(22)27(33)36)42-29(38)34-14-15-41-25-10-6-5-9-24(25)34/h4-6,8-10,19-23H,2-3,7,11-18H2,1H3,(H,31,35)(H,32,37)/b8-4+
• InChIKey: XXVRIIUULVJZRF-XBXARRHUSA-N
• XLogP: 2.10
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 66870601) is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate is CN1CCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3CCOc4ccccc43)CC2C1=O.

What is the InChIKey of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is XXVRIIUULVJZRF-XBXARRHUSA-N. The full InChI is InChI=1S/C30H38N4O8S/c1-33-13-7-3-2-4-8-19-18-30(19,28(37)32-43(39,40)21-11-12-21)31-26(35)22-16-20(17-23(22)27(33)36)42-29(38)34-14-15-41-25-10-6-5-9-24(25)34/h4-6,8-10,19-23H,2-3,7,11-18H2,1H3,(H,31,35)(H,32,37)/b8-4+.

What are the key properties of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate?

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 66870601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).