N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C40H43FN6O8S — CID 57411861

About N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 57411861) has the molecular formula C40H43FN6O8S and a molecular weight of 786.88 g/mol. Its IUPAC name is N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 57411861
• Molecular Formula: C40H43FN6O8S
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.28
• IUPAC Name: N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@H]3CC3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccc(F)cc45)CN3C2=O)no1
• InChI: InChI=1S/C40H43FN6O8S/c1-23-18-32(45-55-23)34(48)42-31-13-7-5-3-4-6-10-24-21-40(24,38(51)46-56(52,53)39(2)16-17-39)44-35(49)33-20-26(22-47(33)37(31)50)54-36-29-19-25(41)14-15-27(29)28-11-8-9-12-30(28)43-36/h6,8-12,14-15,18-19,24,26,31,33H,3-5,7,13,16-17,20-22H2,1-2H3,(H,42,48)(H,44,49)(H,46,51)/b10-6-/t24-,26+,31-,33-,40?/m0/s1
• InChIKey: SIFYZFMJVHIGMJ-VICMGNPBSA-N
• XLogP: 4.36
• TPSA: 189.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 57411861) is N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@H]3CC3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccc(F)cc45)CN3C2=O)no1.

What is the InChIKey of N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is SIFYZFMJVHIGMJ-VICMGNPBSA-N. The full InChI is InChI=1S/C40H43FN6O8S/c1-23-18-32(45-55-23)34(48)42-31-13-7-5-3-4-6-10-24-21-40(24,38(51)46-56(52,53)39(2)16-17-39)44-35(49)33-20-26(22-47(33)37(31)50)54-36-29-19-25(41)14-15-27(29)28-11-8-9-12-30(28)43-36/h6,8-12,14-15,18-19,24,26,31,33H,3-5,7,13,16-17,20-22H2,1-2H3,(H,42,48)(H,44,49)(H,46,51)/b10-6-/t24-,26+,31-,33-,40?/m0/s1.

What are the key properties of N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 786.88 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 57411861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).