(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H45FN6O7S — CID 67290332

About (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67290332) has the molecular formula C36H45FN6O7S and a molecular weight of 724.86 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67290332
• Molecular Formula: C36H45FN6O7S
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.31
• IUPAC Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](N3CC(C)=C(C)O3)C(=O)N2C1
• InChI: InChI=1S/C36H45FN6O7S/c1-4-27-33(39-31-26(37)12-10-13-28(31)38-27)49-24-17-30-32(44)40-36(35(46)41-51(47,48)25-15-16-25)18-23(36)11-8-6-5-7-9-14-29(34(45)42(30)20-24)43-19-21(2)22(3)50-43/h8,10-13,23-25,29-30H,4-7,9,14-20H2,1-3H3,(H,40,44)(H,41,46)/t23-,24-,29+,30+,36-/m1/s1
• InChIKey: SCWLJPWZLGGEMU-KZCHBLQESA-N
• XLogP: 3.59
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67290332) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](N3CC(C)=C(C)O3)C(=O)N2C1.

What is the InChIKey of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is SCWLJPWZLGGEMU-KZCHBLQESA-N. The full InChI is InChI=1S/C36H45FN6O7S/c1-4-27-33(39-31-26(37)12-10-13-28(31)38-27)49-24-17-30-32(44)40-36(35(46)41-51(47,48)25-15-16-25)18-23(36)11-8-6-5-7-9-14-29(34(45)42(30)20-24)43-19-21(2)22(3)50-43/h8,10-13,23-25,29-30H,4-7,9,14-20H2,1-3H3,(H,40,44)(H,41,46)/t23-,24-,29+,30+,36-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 724.86 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67290332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).