(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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

C42H54F3N5O9S — CID 118430069

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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
SMILESCC[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
InChIInChI=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-/m1/s1
InChIKeyQZAUYHSETPSDBS-ZCJMKLIFSA-N
MW861.98 g/mol
LogP5.62
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 (PubChem CID 118430069) 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,11R,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(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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
PubChem CID118430069
Molecular FormulaC42H54F3N5O9S
Molecular Weight861.98 g/mol
Exact Mass861.36
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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
SMILESCC[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
InChIInChI=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-/m1/s1
InChIKeyQZAUYHSETPSDBS-ZCJMKLIFSA-N
XLogP5.62
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.98
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 (CID 118430069) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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?
The InChIKey is QZAUYHSETPSDBS-ZCJMKLIFSA-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-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,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 is sourced from PubChem (CID 118430069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).