(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H40FN5O7 — CID 163491716

About (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 163491716) has the molecular formula C32H40FN5O7 and a molecular weight of 625.70 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 163491716
• Molecular Formula: C32H40FN5O7
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.29
• IUPAC Name: (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)CC3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C32H40FN5O7/c1-18-27(36-25-21(33)12-10-14-22(25)34-18)44-20-15-24-26(39)37-32(29(41)42)16-19(32)11-8-6-5-7-9-13-23(28(40)38(24)17-20)35-30(43)45-31(2,3)4/h8,10-12,14,19-20,23-24H,5-7,9,13,15-17H2,1-4H3,(H,35,43)(H,37,39)(H,41,42)/b11-8-/t19?,20-,23+,24+,32-/m1/s1
• InChIKey: CNFHJECFICAQLM-WWURTFEHSA-N
• XLogP: 3.80
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 163491716) is (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)CC3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is CNFHJECFICAQLM-WWURTFEHSA-N. The full InChI is InChI=1S/C32H40FN5O7/c1-18-27(36-25-21(33)12-10-14-22(25)34-18)44-20-15-24-26(39)37-32(29(41)42)16-19(32)11-8-6-5-7-9-13-23(28(40)38(24)17-20)35-30(43)45-31(2,3)4/h8,10-12,14,19-20,23-24H,5-7,9,13,15-17H2,1-4H3,(H,35,43)(H,37,39)(H,41,42)/b11-8-/t19?,20-,23+,24+,32-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 625.70 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 163491716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).