tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H45FN6O8S2 — CID 24801092

About tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24801092) has the molecular formula C41H45FN6O8S2 and a molecular weight of 832.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24801092
• Molecular Formula: C41H45FN6O8S2
• Molecular Weight: 832.98 g/mol
• Exact Mass: 832.27
• IUPAC Name: tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)c2cccc(F)c2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C41H45FN6O8S2/c1-40(2,3)56-39(52)45-31-18-8-6-4-5-7-13-25-23-41(25,38(51)47-58(53,54)28-15-11-14-26(42)21-28)46-35(49)32-22-27(24-48(32)37(31)50)55-36-34(33-19-12-20-57-33)43-29-16-9-10-17-30(29)44-36/h7,9-17,19-21,25,27,31-32H,4-6,8,18,22-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/b13-7-/t25?,27-,31+,32+,41-/m1/s1
• InChIKey: NALQRSVXVJKYIH-ASBLUPSDSA-N
• XLogP: 5.64
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24801092) is tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)c2cccc(F)c2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is NALQRSVXVJKYIH-ASBLUPSDSA-N. The full InChI is InChI=1S/C41H45FN6O8S2/c1-40(2,3)56-39(52)45-31-18-8-6-4-5-7-13-25-23-41(25,38(51)47-58(53,54)28-15-11-14-26(42)21-28)46-35(49)32-22-27(24-48(32)37(31)50)55-36-34(33-19-12-20-57-33)43-29-16-9-10-17-30(29)44-36/h7,9-17,19-21,25,27,31-32H,4-6,8,18,22-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)/b13-7-/t25?,27-,31+,32+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 832.98 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,7Z,14S,18R)-4-[(3-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24801092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).