(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H37F4N5O8S — CID 147481507

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 147481507) has the molecular formula C36H37F4N5O8S and a molecular weight of 775.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 147481507
• Molecular Formula: C36H37F4N5O8S
• Molecular Weight: 775.78 g/mol
• Exact Mass: 775.23
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4cc(F)ccc4nc3C(F)(F)F)CN2C1=O)c1ccon1
• InChI: InChI=1S/C36H37F4N5O8S/c37-22-8-11-25-27(15-22)42-32(31(41-25)36(38,39)40)53-23-16-28-30(47)18-35(34(49)44-54(50,51)24-9-10-24)17-21(35)7-5-3-1-2-4-6-20(33(48)45(28)19-23)14-29(46)26-12-13-52-43-26/h5,7-8,11-13,15,20-21,23-24,28H,1-4,6,9-10,14,16-19H2,(H,44,49)/b7-5-/t20-,21-,23-,28+,35-/m1/s1
• InChIKey: FDSWTQAIAFFBDH-KHCDRBGESA-N
• XLogP: 5.11
• TPSA: 178.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 147481507) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4cc(F)ccc4nc3C(F)(F)F)CN2C1=O)c1ccon1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FDSWTQAIAFFBDH-KHCDRBGESA-N. The full InChI is InChI=1S/C36H37F4N5O8S/c37-22-8-11-25-27(15-22)42-32(31(41-25)36(38,39)40)53-23-16-28-30(47)18-35(34(49)44-54(50,51)24-9-10-24)17-21(35)7-5-3-1-2-4-6-20(33(48)45(28)19-23)14-29(46)26-12-13-52-43-26/h5,7-8,11-13,15,20-21,23-24,28H,1-4,6,9-10,14,16-19H2,(H,44,49)/b7-5-/t20-,21-,23-,28+,35-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 775.78 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 147481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).