(1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H50F3N5O10S — CID 71004954

IUPAC(1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCC(C)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)C(F)(F)F
InChIInChI=1S/C40H50F3N5O10S/c1-5-38(4,40(41,42)43)58-37(52)45-31-23(3)18-22(2)8-6-7-9-24-20-39(24,36(51)47-59(53,54)26-10-11-26)46-33(49)29-19-25(21-48(29)35(31)50)57-34-28-12-13-30-32(56-17-16-55-30)27(28)14-15-44-34/h7,9,12-15,22-26,29,31H,5-6,8,10-11,16-21H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b9-7-/t22-,23-,24-,25-,29+,31+,38?,39-/m1/s1
InChIKeyVAKQWNYBBBTCHX-ADPCYKKTSA-N
MW849.93 g/mol
LogP4.68
Rot. Bonds8

About (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71004954) has the molecular formula C40H50F3N5O10S and a molecular weight of 849.93 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-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-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID71004954
Molecular FormulaC40H50F3N5O10S
Molecular Weight849.93 g/mol
Exact Mass849.32
IUPAC Name(1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCC(C)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)C(F)(F)F
InChIInChI=1S/C40H50F3N5O10S/c1-5-38(4,40(41,42)43)58-37(52)45-31-23(3)18-22(2)8-6-7-9-24-20-39(24,36(51)47-59(53,54)26-10-11-26)46-33(49)29-19-25(21-48(29)35(31)50)57-34-28-12-13-30-32(56-17-16-55-30)27(28)14-15-44-34/h7,9,12-15,22-26,29,31H,5-6,8,10-11,16-21H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b9-7-/t22-,23-,24-,25-,29+,31+,38?,39-/m1/s1
InChIKeyVAKQWNYBBBTCHX-ADPCYKKTSA-N
XLogP4.68
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-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-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-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-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71004954) is (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-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-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-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-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(C)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is VAKQWNYBBBTCHX-ADPCYKKTSA-N. The full InChI is InChI=1S/C40H50F3N5O10S/c1-5-38(4,40(41,42)43)58-37(52)45-31-23(3)18-22(2)8-6-7-9-24-20-39(24,36(51)47-59(53,54)26-10-11-26)46-33(49)29-19-25(21-48(29)35(31)50)57-34-28-12-13-30-32(56-17-16-55-30)27(28)14-15-44-34/h7,9,12-15,22-26,29,31H,5-6,8,10-11,16-21H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b9-7-/t22-,23-,24-,25-,29+,31+,38?,39-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
(1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 849.93 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71004954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).