N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C₄₁H₄₃F₂N₅O₈S — CID 158800415

About N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 158800415) has the molecular formula C₄₁H₄₃F₂N₅O₈S and a molecular weight of 803.88 g/mol. Its IUPAC name is N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 158800415
• Molecular Formula: C₄₁H₄₃F₂N₅O₈S
• Molecular Weight: 803.88 g/mol
• Exact Mass: 803.28
• IUPAC Name: N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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\C3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5c5cc(F)ccc45)CN3C2=O)no1
• InChI: InChI=1S/C41H43F2N5O8S/c1-23-16-33(46-56-23)36(50)44-31-9-7-5-3-4-6-8-24-20-41(24,39(52)47-57(53,54)40(2)14-15-40)21-35(49)34-19-27(22-48(34)38(31)51)55-37-29-13-11-25(42)17-30(29)28-12-10-26(43)18-32(28)45-37/h6,8,10-13,16-18,24,27,31,34H,3-5,7,9,14-15,19-22H2,1-2H3,(H,44,50)(H,47,52)/b8-6-/t24?,27-,31+,34+,41-/m1/s1
• InChIKey: ITKJJPWTKBSWKV-IOBRISSLSA-N
• XLogP: 5.59
• TPSA: 177.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.88
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 158800415) is N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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\C3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5c5cc(F)ccc45)CN3C2=O)no1.

What is the InChIKey of N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is ITKJJPWTKBSWKV-IOBRISSLSA-N. The full InChI is InChI=1S/C41H43F2N5O8S/c1-23-16-33(46-56-23)36(50)44-31-9-7-5-3-4-6-8-24-20-41(24,39(52)47-57(53,54)40(2)14-15-40)21-35(49)34-19-27(22-48(34)38(31)51)55-37-29-13-11-25(42)17-30(29)28-12-10-26(43)18-32(28)45-37/h6,8,10-13,16-18,24,27,31,34H,3-5,7,9,14-15,19-22H2,1-2H3,(H,44,50)(H,47,52)/b8-6-/t24?,27-,31+,34+,41-/m1/s1.

What are the key properties of N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 803.88 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 158800415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158800415 — identifiers, structure, computed properties (public domain)

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