QZAUYHSETPSDBS-HYIVSOJVSA-N

C₄₂H₅₄F₃N₅O₉S — CID 118430081

About QZAUYHSETPSDBS-HYIVSOJVSA-N

QZAUYHSETPSDBS-HYIVSOJVSA-N (PubChem CID 118430081) has the molecular formula C₄₂H₅₄F₃N₅O₉S and a molecular weight of 861.98 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: QZAUYHSETPSDBS-HYIVSOJVSA-N
• PubChem CID: 118430081
• Molecular Formula: C₄₂H₅₄F₃N₅O₉S
• Molecular Weight: 861.98 g/mol
• Exact Mass: 861.36
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCCO5)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C42H54F3N5O9S/c1-6-25-20-24(2)10-7-8-12-27-22-41(27,37(53)49-60(55,56)40(5)16-17-40)48-34(51)31-21-28(23-50(31)36(52)32(25)47-38(54)59-39(3,4)42(43,44)45)58-35-30-14-13-26-11-9-19-57-33(26)29(30)15-18-46-35/h8,12-15,18,24-25,27-28,31-32H,6-7,9-11,16-17,19-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b12-8-/t24-,25+,27+,28+,31-,32-,41+/m0/s1
• InChIKey: QZAUYHSETPSDBS-HYIVSOJVSA-N
• XLogP: 5.62
• TPSA: 182.33 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	861.98
LogP ≤ 5	5.62
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 QZAUYHSETPSDBS-HYIVSOJVSA-N?

The IUPAC name of QZAUYHSETPSDBS-HYIVSOJVSA-N (CID 118430081) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for QZAUYHSETPSDBS-HYIVSOJVSA-N?

The canonical SMILES for QZAUYHSETPSDBS-HYIVSOJVSA-N is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCCO5)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of QZAUYHSETPSDBS-HYIVSOJVSA-N?

The InChIKey is QZAUYHSETPSDBS-HYIVSOJVSA-N. The full InChI is InChI=1S/C42H54F3N5O9S/c1-6-25-20-24(2)10-7-8-12-27-22-41(27,37(53)49-60(55,56)40(5)16-17-40)48-34(51)31-21-28(23-50(31)36(52)32(25)47-38(54)59-39(3,4)42(43,44)45)58-35-30-14-13-26-11-9-19-57-33(26)29(30)15-18-46-35/h8,12-15,18,24-25,27-28,31-32H,6-7,9-11,16-17,19-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b12-8-/t24-,25+,27+,28+,31-,32-,41+/m0/s1.

What are the key properties of QZAUYHSETPSDBS-HYIVSOJVSA-N?

QZAUYHSETPSDBS-HYIVSOJVSA-N has a molecular weight of 861.98 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for QZAUYHSETPSDBS-HYIVSOJVSA-N is sourced from PubChem (CID 118430081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118430081 — identifiers, structure, computed properties (public domain)

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