(1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H41F4N5O8S — CID 149174821

About (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 149174821) has the molecular formula C38H41F4N5O8S and a molecular weight of 803.83 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 149174821
• Molecular Formula: C38H41F4N5O8S
• Molecular Weight: 803.83 g/mol
• Exact Mass: 803.26
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5c(F)cccc5nc4C(F)(F)F)CN3C2=O)no1
• InChI: InChI=1S/C38H41F4N5O8S/c1-21-15-27(45-55-21)29(48)16-22-9-6-4-3-5-7-10-23-18-37(23,35(51)46-56(52,53)36(2)13-14-36)19-30(49)28-17-24(20-47(28)34(22)50)54-33-32(38(40,41)42)43-26-12-8-11-25(39)31(26)44-33/h7-8,10-12,15,22-24,28H,3-6,9,13-14,16-20H2,1-2H3,(H,46,51)/b10-7-/t22-,23-,24-,28+,37-/m1/s1
• InChIKey: WZTSQBOFUOXJII-PNGVHCRDSA-N
• XLogP: 5.81
• TPSA: 178.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.83
LogP ≤ 5	5.81
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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 149174821) is (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5c(F)cccc5nc4C(F)(F)F)CN3C2=O)no1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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 WZTSQBOFUOXJII-PNGVHCRDSA-N. The full InChI is InChI=1S/C38H41F4N5O8S/c1-21-15-27(45-55-21)29(48)16-22-9-6-4-3-5-7-10-23-18-37(23,35(51)46-56(52,53)36(2)13-14-36)19-30(49)28-17-24(20-47(28)34(22)50)54-33-32(38(40,41)42)43-26-12-8-11-25(39)31(26)44-33/h7-8,10-12,15,22-24,28H,3-6,9,13-14,16-20H2,1-2H3,(H,46,51)/b10-7-/t22-,23-,24-,28+,37-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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 803.83 g/mol, XLogP of 5.81, 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)-18-[8-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-14-[2-(5-methyl-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 149174821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).