[(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid

C42H55F2N5O10S — CID 118416018

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid (PubChem CID 118416018) has the molecular formula C42H55F2N5O10S and a molecular weight of 859.99 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid
• PubChem CID: 118416018
• Molecular Formula: C42H55F2N5O10S
• Molecular Weight: 859.99 g/mol
• Exact Mass: 859.36
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid
• SMILES: COc1ccc2c(O[C@]3(C)CN4C(=O)[C@@H](N(C(=O)O)C(C)C)[C@H](C)C[C@@H](C)CC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@H]4C3(F)F)nc3c(c2c1)CCCO3
• InChI: InChI=1S/C42H55F2N5O10S/c1-23(2)49(38(53)54)31-25(4)19-24(3)11-8-9-12-26-21-41(26,37(52)47-60(55,56)39(5)16-17-39)46-33(50)32-42(43,44)40(6,22-48(32)36(31)51)59-35-29-15-14-27(57-7)20-30(29)28-13-10-18-58-34(28)45-35/h9,12,14-15,20,23-26,31-32H,8,10-11,13,16-19,21-22H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b12-9-/t24-,25+,26+,31-,32-,40+,41+/m0/s1
• InChIKey: ULUQBWSHMJXCMS-SSPBPHFOSA-N
• XLogP: 5.19
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid (CID 118416018) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid is COc1ccc2c(O[C@]3(C)CN4C(=O)[C@@H](N(C(=O)O)C(C)C)[C@H](C)C[C@@H](C)CC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@H]4C3(F)F)nc3c(c2c1)CCCO3.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

The InChIKey is ULUQBWSHMJXCMS-SSPBPHFOSA-N. The full InChI is InChI=1S/C42H55F2N5O10S/c1-23(2)49(38(53)54)31-25(4)19-24(3)11-8-9-12-26-21-41(26,37(52)47-60(55,56)39(5)16-17-39)46-33(50)32-42(43,44)40(6,22-48(32)36(31)51)59-35-29-15-14-27(57-7)20-30(29)28-13-10-18-58-34(28)45-35/h9,12,14-15,20,23-26,31-32H,8,10-11,13,16-19,21-22H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b12-9-/t24-,25+,26+,31-,32-,40+,41+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid?

[(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid has a molecular weight of 859.99 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-19,19-difluoro-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 118416018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).