N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

C34H36F3N7O8S — CID 67289149

About N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (PubChem CID 67289149) has the molecular formula C34H36F3N7O8S and a molecular weight of 759.76 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 67289149
• Molecular Formula: C34H36F3N7O8S
• Molecular Weight: 759.76 g/mol
• Exact Mass: 759.23
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C(F)(F)F)CN2C1=O)c1ccon1
• InChI: InChI=1S/C34H36F3N7O8S/c35-34(36,37)27-30(40-23-10-7-6-9-22(23)38-27)52-20-16-26-29(46)41-33(32(48)43-53(49,50)21-12-13-21)17-19(33)8-4-2-1-3-5-11-25(31(47)44(26)18-20)39-28(45)24-14-15-51-42-24/h4,6-10,14-15,19-21,25-26H,1-3,5,11-13,16-18H2,(H,39,45)(H,41,46)(H,43,48)/b8-4-/t19-,20-,25+,26+,33-/m1/s1
• InChIKey: MOHVXZWLJWMIRW-KIBVBKDBSA-N
• XLogP: 2.79
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.76
LogP ≤ 5	2.79
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 N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (CID 67289149) is N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3C(F)(F)F)CN2C1=O)c1ccon1.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is MOHVXZWLJWMIRW-KIBVBKDBSA-N. The full InChI is InChI=1S/C34H36F3N7O8S/c35-34(36,37)27-30(40-23-10-7-6-9-22(23)38-27)52-20-16-26-29(46)41-33(32(48)43-53(49,50)21-12-13-21)17-19(33)8-4-2-1-3-5-11-25(31(47)44(26)18-20)39-28(45)24-14-15-51-42-24/h4,6-10,14-15,19-21,25-26H,1-3,5,11-13,16-18H2,(H,39,45)(H,41,46)(H,43,48)/b8-4-/t19-,20-,25+,26+,33-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 759.76 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67289149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).