[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C34H42FN5O10S — CID 118415089

About [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415089) has the molecular formula C34H42FN5O10S and a molecular weight of 731.80 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415089
• Molecular Formula: C34H42FN5O10S
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.26
• IUPAC Name: [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2cc(F)ccc12
• InChI: InChI=1S/C34H42FN5O10S/c1-18-7-5-6-8-20-15-34(20,31(43)39-51(46,47)33(3)11-12-33)38-28(41)25-14-22(17-40(25)30(42)27(19(2)49-18)37-32(44)45)50-29-24-13-21(35)9-10-23(24)26(48-4)16-36-29/h6,8-10,13,16,18-20,22,25,27,37H,5,7,11-12,14-15,17H2,1-4H3,(H,38,41)(H,39,43)(H,44,45)/b8-6-/t18-,19+,20-,22-,25+,27+,34-/m1/s1
• InChIKey: REYOLAXJAUCWRP-IEKVTPENSA-N
• XLogP: 2.38
• TPSA: 202.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.80
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
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,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415089) is [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-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,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)O[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2cc(F)ccc12.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is REYOLAXJAUCWRP-IEKVTPENSA-N. The full InChI is InChI=1S/C34H42FN5O10S/c1-18-7-5-6-8-20-15-34(20,31(43)39-51(46,47)33(3)11-12-33)38-28(41)25-14-22(17-40(25)30(42)27(19(2)49-18)37-32(44)45)50-29-24-13-21(35)9-10-23(24)26(48-4)16-36-29/h6,8-10,13,16,18-20,22,25,27,37H,5,7,11-12,14-15,17H2,1-4H3,(H,38,41)(H,39,43)(H,44,45)/b8-6-/t18-,19+,20-,22-,25+,27+,34-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 731.80 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13S,14S,18R)-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).