N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

C38H46FN7O8S — CID 54766795

About N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 54766795) has the molecular formula C38H46FN7O8S and a molecular weight of 779.89 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
• PubChem CID: 54766795
• Molecular Formula: C38H46FN7O8S
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.31
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
• SMILES: CCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cc(C(C)C)no3)C(=O)N2C1
• InChI: InChI=1S/C38H46FN7O8S/c1-4-26-35(42-30-16-23(39)12-15-27(30)40-26)53-24-17-31-33(47)43-38(37(50)45-55(51,52)25-13-14-25)19-22(38)10-8-6-5-7-9-11-28(36(49)46(31)20-24)41-34(48)32-18-29(21(2)3)44-54-32/h8,10,12,15-16,18,21-22,24-25,28,31H,4-7,9,11,13-14,17,19-20H2,1-3H3,(H,41,48)(H,43,47)(H,45,50)/b10-8-/t22-,24-,28+,31+,38-/m1/s1
• InChIKey: QQKQURHRRSLVOU-GZDOSLSJSA-N
• XLogP: 3.59
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	3.59
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)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 54766795) is N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is CCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cc(C(C)C)no3)C(=O)N2C1.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?

The InChIKey is QQKQURHRRSLVOU-GZDOSLSJSA-N. The full InChI is InChI=1S/C38H46FN7O8S/c1-4-26-35(42-30-16-23(39)12-15-27(30)40-26)53-24-17-31-33(47)43-38(37(50)45-55(51,52)25-13-14-25)19-22(38)10-8-6-5-7-9-11-28(36(49)46(31)20-24)41-34(48)32-18-29(21(2)3)44-54-32/h8,10,12,15-16,18,21-22,24-25,28,31H,4-7,9,11,13-14,17,19-20H2,1-3H3,(H,41,48)(H,43,47)(H,45,50)/b10-8-/t22-,24-,28+,31+,38-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?

N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 779.89 g/mol, XLogP of 3.59, 9 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)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 54766795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).