(1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H32F4N6O7 — CID 149033804

About (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 149033804) has the molecular formula C32H32F4N6O7 and a molecular weight of 688.64 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 149033804
• Molecular Formula: C32H32F4N6O7
• Molecular Weight: 688.64 g/mol
• Exact Mass: 688.23
• IUPAC Name: (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: Cc1cc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1
• InChI: InChI=1S/C32H32F4N6O7/c1-16-11-23(41-49-16)26(43)38-21-8-6-4-2-3-5-7-17-14-31(17,30(46)47)40-27(44)24-13-19(15-42(24)29(21)45)48-28-25(32(34,35)36)37-20-10-9-18(33)12-22(20)39-28/h5,7,9-12,17,19,21,24H,2-4,6,8,13-15H2,1H3,(H,38,43)(H,40,44)(H,46,47)/b7-5-/t17?,19-,21+,24+,31-/m1/s1
• InChIKey: QGFWUDQUZVANIJ-BCQRMNDMSA-N
• XLogP: 3.71
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 149033804) is (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1cc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is QGFWUDQUZVANIJ-BCQRMNDMSA-N. The full InChI is InChI=1S/C32H32F4N6O7/c1-16-11-23(41-49-16)26(43)38-21-8-6-4-2-3-5-7-17-14-31(17,30(46)47)40-27(44)24-13-19(15-42(24)29(21)45)48-28-25(32(34,35)36)37-20-10-9-18(33)12-22(20)39-28/h5,7,9-12,17,19,21,24H,2-4,6,8,13-15H2,1H3,(H,38,43)(H,40,44)(H,46,47)/b7-5-/t17?,19-,21+,24+,31-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 688.64 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 149033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).