[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C35H44FN5O10S — CID 122698701

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122698701) has the molecular formula C35H44FN5O10S and a molecular weight of 745.83 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122698701
• Molecular Formula: C35H44FN5O10S
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.28
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3[nH]c(=O)c4cc(F)ccc4c3OC)CN2C(=O)[C@H]1NC(=O)O
• InChI: InChI=1S/C35H44FN5O10S/c1-4-19-13-18(2)7-5-6-8-20-16-35(20,33(45)40-52(48,49)23-10-11-23)39-30(43)26-15-22(17-41(26)32(44)27(19)37-34(46)47)51-31-28(50-3)24-12-9-21(36)14-25(24)29(42)38-31/h6,8-9,12,14,18-20,22-23,26-27,37H,4-5,7,10-11,13,15-17H2,1-3H3,(H,38,42)(H,39,43)(H,40,45)(H,46,47)/b8-6-/t18-,19-,20-,22-,26+,27+,35-/m1/s1
• InChIKey: OVNVFFKWUXXOQZ-BUIFLPKASA-N
• XLogP: 2.55
• TPSA: 213.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122698701) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3[nH]c(=O)c4cc(F)ccc4c3OC)CN2C(=O)[C@H]1NC(=O)O.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is OVNVFFKWUXXOQZ-BUIFLPKASA-N. The full InChI is InChI=1S/C35H44FN5O10S/c1-4-19-13-18(2)7-5-6-8-20-16-35(20,33(45)40-52(48,49)23-10-11-23)39-30(43)26-15-22(17-41(26)32(44)27(19)37-34(46)47)51-31-28(50-3)24-12-9-21(36)14-25(24)29(42)38-31/h6,8-9,12,14,18-20,22-23,26-27,37H,4-5,7,10-11,13,15-17H2,1-3H3,(H,38,42)(H,39,43)(H,40,45)(H,46,47)/b8-6-/t18-,19-,20-,22-,26+,27+,35-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 745.83 g/mol, XLogP of 2.55, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122698701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).