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

C39H40F2N6O7S2 — CID 71041937

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

N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide (PubChem CID 71041937) has the molecular formula C39H40F2N6O7S2 and a molecular weight of 806.91 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
• PubChem CID: 71041937
• Molecular Formula: C39H40F2N6O7S2
• Molecular Weight: 806.91 g/mol
• Exact Mass: 806.24
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)c2ccns2)C(=O)N2C[C@H](Oc4nc5cc(F)ccc5c5cc(F)ccc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C39H40F2N6O7S2/c1-38(14-15-38)56(52,53)46-37(51)39-20-22(39)7-5-3-2-4-6-8-29(43-34(49)32-13-16-42-55-32)36(50)47-21-25(19-31(47)33(48)45-39)54-35-27-12-10-23(40)17-28(27)26-11-9-24(41)18-30(26)44-35/h5,7,9-13,16-18,22,25,29,31H,2-4,6,8,14-15,19-21H2,1H3,(H,43,49)(H,45,48)(H,46,51)/b7-5-/t22-,25-,29+,31+,39-/m1/s1
• InChIKey: YRBQOPFIPWGZRG-PUIKVWNJSA-N
• XLogP: 4.66
• TPSA: 176.76 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	806.91
LogP ≤ 5	4.66
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,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide (CID 71041937) is N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)c2ccns2)C(=O)N2C[C@H](Oc4nc5cc(F)ccc5c5cc(F)ccc45)C[C@H]2C(=O)N3)CC1.

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

The InChIKey is YRBQOPFIPWGZRG-PUIKVWNJSA-N. The full InChI is InChI=1S/C39H40F2N6O7S2/c1-38(14-15-38)56(52,53)46-37(51)39-20-22(39)7-5-3-2-4-6-8-29(43-34(49)32-13-16-42-55-32)36(50)47-21-25(19-31(47)33(48)45-39)54-35-27-12-10-23(40)17-28(27)26-11-9-24(41)18-30(26)44-35/h5,7,9-13,16-18,22,25,29,31H,2-4,6,8,14-15,19-21H2,1H3,(H,43,49)(H,45,48)(H,46,51)/b7-5-/t22-,25-,29+,31+,39-/m1/s1.

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

N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide has a molecular weight of 806.91 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 71041937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).