[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

C25H31FN4O7S — CID 67120270

About [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate

[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (PubChem CID 67120270) has the molecular formula C25H31FN4O7S and a molecular weight of 550.61 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

Molecular Properties

• Compound Name: [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• PubChem CID: 67120270
• Molecular Formula: C25H31FN4O7S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.19
• IUPAC Name: [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
• SMILES: NC(=O)OC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccccc2F)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C25H31FN4O7S/c26-17-10-6-7-13-20(17)38(35,36)29-23(33)25-15-16(25)9-4-2-1-3-5-12-19(37-24(27)34)22(32)30-14-8-11-18(30)21(31)28-25/h4,6-7,9-10,13,16,18-19H,1-3,5,8,11-12,14-15H2,(H2,27,34)(H,28,31)(H,29,33)
• InChIKey: MDGHKYQNUFOBLP-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The IUPAC name of [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate (CID 67120270) is [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate.

What is the SMILES notation for [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The canonical SMILES for [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is NC(=O)OC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccccc2F)NC(=O)C2CCCN2C1=O.

What is the InChIKey of [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

The InChIKey is MDGHKYQNUFOBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O7S/c26-17-10-6-7-13-20(17)38(35,36)29-23(33)25-15-16(25)9-4-2-1-3-5-12-19(37-24(27)34)22(32)30-14-8-11-18(30)21(31)28-25/h4,6-7,9-10,13,16,18-19H,1-3,5,8,11-12,14-15H2,(H2,27,34)(H,28,31)(H,29,33).

What are the key properties of [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate?

[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate has a molecular weight of 550.61 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate is sourced from PubChem (CID 67120270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).