(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C46H57F3N6O10S — CID 118057112

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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)C2C[C@@H](Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b12-10-/t26-,27-,29-,31-,35?,37+,45-/m1/s1
InChIKeyWURINWNIWKPUMF-QCDCMGMGSA-N
MW943.05 g/mol
LogP6.37
Rot. Bonds11

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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 118057112) has the molecular formula C46H57F3N6O10S and a molecular weight of 943.05 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID118057112
Molecular FormulaC46H57F3N6O10S
Molecular Weight943.05 g/mol
Exact Mass942.38
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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)C2C[C@@H](Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b12-10-/t26-,27-,29-,31-,35?,37+,45-/m1/s1
InChIKeyWURINWNIWKPUMF-QCDCMGMGSA-N
XLogP6.37
TPSA204.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118057112) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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)C2C[C@@H](Oc3ncc(-c4ccc(OC)nc4)c4cc(OC)ccc34)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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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 WURINWNIWKPUMF-QCDCMGMGSA-N. The full InChI is InChI=1S/C46H57F3N6O10S/c1-8-27-19-26(2)11-9-10-12-29-22-45(29,41(58)54-66(60,61)44(5)17-18-44)53-38(56)35-21-31(25-55(35)40(57)37(27)52-42(59)65-43(3,4)46(47,48)49)64-39-32-15-14-30(62-6)20-33(32)34(24-51-39)28-13-16-36(63-7)50-23-28/h10,12-16,20,23-24,26-27,29,31,35,37H,8-9,11,17-19,21-22,25H2,1-7H3,(H,52,59)(H,53,56)(H,54,58)/b12-10-/t26-,27-,29-,31-,35?,37+,45-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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 943.05 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(6-methoxy-3-pyridinyl)isoquinolin-1-yl]oxy-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 118057112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).