tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H54FN5O9S — CID 75204325

About tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 75204325) has the molecular formula C40H54FN5O9S and a molecular weight of 802.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 75204325
• Molecular Formula: C40H54FN5O9S
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.38
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](Oc4nccc5cc(OC)c(F)cc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C40H54FN5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-40(26,36(49)45-56(51,52)39(6)14-15-39)44-33(47)30-19-27(22-46(30)35(48)32(24)43-37(50)55-38(3,4)5)54-34-28-20-29(41)31(53-7)18-25(28)13-16-42-34/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/b12-10-/t23-,24+,26+,27+,30-,32-,40+/m0/s1/i6D3
• InChIKey: OWNDDTPWXXQNHA-FSKXNZKUSA-N
• XLogP: 4.90
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	4.90
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 tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 75204325) is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](Oc4nccc5cc(OC)c(F)cc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is OWNDDTPWXXQNHA-FSKXNZKUSA-N. The full InChI is InChI=1S/C40H54FN5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-40(26,36(49)45-56(51,52)39(6)14-15-39)44-33(47)30-19-27(22-46(30)35(48)32(24)43-37(50)55-38(3,4)5)54-34-28-20-29(41)31(53-7)18-25(28)13-16-42-34/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)/b12-10-/t23-,24+,26+,27+,30-,32-,40+/m0/s1/i6D3.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 802.98 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 75204325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).