ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate

C38H40FN5O7 — CID 71008704

About ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate

ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate (PubChem CID 71008704) has the molecular formula C38H40FN5O7 and a molecular weight of 697.76 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate
• PubChem CID: 71008704
• Molecular Formula: C38H40FN5O7
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.29
• IUPAC Name: ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)c1cc(C)on1)C(=O)N1C[C@H](Oc3nc4cc(F)ccc4c4ccccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C38H40FN5O7/c1-3-49-37(48)38-20-23(38)11-7-5-4-6-8-14-29(40-33(45)31-17-22(2)51-43-31)36(47)44-21-25(19-32(44)34(46)42-38)50-35-28-13-10-9-12-26(28)27-16-15-24(39)18-30(27)41-35/h7,9-13,15-18,23,25,29,32H,3-6,8,14,19-21H2,1-2H3,(H,40,45)(H,42,46)/b11-7-/t23-,25-,29+,32+,38-/m1/s1
• InChIKey: JCUFANVNESBILV-REQRVQLZSA-N
• XLogP: 4.93
• TPSA: 152.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate (CID 71008704) is ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)c1cc(C)on1)C(=O)N1C[C@H](Oc3nc4cc(F)ccc4c4ccccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate?

The InChIKey is JCUFANVNESBILV-REQRVQLZSA-N. The full InChI is InChI=1S/C38H40FN5O7/c1-3-49-37(48)38-20-23(38)11-7-5-4-6-8-14-29(40-33(45)31-17-22(2)51-43-31)36(47)44-21-25(19-32(44)34(46)42-38)50-35-28-13-10-9-12-26(28)27-16-15-24(39)18-30(27)41-35/h7,9-13,15-18,23,25,29,32H,3-6,8,14,19-21H2,1-2H3,(H,40,45)(H,42,46)/b11-7-/t23-,25-,29+,32+,38-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate?

ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate has a molecular weight of 697.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,7Z,14S,18R)-18-(3-fluorophenanthridin-6-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-carboxylate is sourced from PubChem (CID 71008704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).