N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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

C42H46FN5O9S — CID 148695412

About N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 148695412) has the molecular formula C42H46FN5O9S and a molecular weight of 815.92 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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: 148695412
• Molecular Formula: C42H46FN5O9S
• Molecular Weight: 815.92 g/mol
• Exact Mass: 815.30
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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: COc1ccc2c(c1)nc(O[C@@H]1C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)c4cc(C)on4)C(=O)N3C1)c1ccc(F)cc12
• InChI: InChI=1S/C42H46FN5O9S/c1-24-17-34(46-57-24)37(50)44-32-10-8-6-4-5-7-9-25-21-42(25,40(52)47-58(53,54)41(2)15-16-41)22-36(49)35-20-28(23-48(35)39(32)51)56-38-30-13-11-26(43)18-31(30)29-14-12-27(55-3)19-33(29)45-38/h7,9,11-14,17-19,25,28,32,35H,4-6,8,10,15-16,20-23H2,1-3H3,(H,44,50)(H,47,52)/b9-7-/t25-,28-,32+,35+,42-/m1/s1
• InChIKey: NUHTVQVMNJHEJR-QYEMEPNHSA-N
• XLogP: 5.46
• TPSA: 187.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 148695412) is N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 COc1ccc2c(c1)nc(O[C@@H]1C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)c4cc(C)on4)C(=O)N3C1)c1ccc(F)cc12.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 NUHTVQVMNJHEJR-QYEMEPNHSA-N. The full InChI is InChI=1S/C42H46FN5O9S/c1-24-17-34(46-57-24)37(50)44-32-10-8-6-4-5-7-9-25-21-42(25,40(52)47-58(53,54)41(2)15-16-41)22-36(49)35-20-28(23-48(35)39(32)51)56-38-30-13-11-26(43)18-31(30)29-14-12-27(55-3)19-33(29)45-38/h7,9,11-14,17-19,25,28,32,35H,4-6,8,10,15-16,20-23H2,1-3H3,(H,44,50)(H,47,52)/b9-7-/t25-,28-,32+,35+,42-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 815.92 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-18-(9-fluoro-3-methoxyphenanthridin-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 148695412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).