(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C39H49F3N4O9S — CID 147842765

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncnc2c1
InChIInChI=1S/C39H49F3N4O9S/c1-22-8-6-7-9-24-18-38(24,36(50)45-56(51,52)27-11-12-27)19-32(47)31-16-26(54-34-28-13-10-25(53-5)15-30(28)43-21-44-34)20-46(31)35(49)29(23(2)14-22)17-33(48)55-37(3,4)39(40,41)42/h7,9-10,13,15,21-24,26-27,29,31H,6,8,11-12,14,16-20H2,1-5H3,(H,45,50)/b9-7-/t22-,23-,24-,26-,29+,31+,38-/m1/s1
InChIKeyHTHJKMGHPUGKCA-HVJNBLGTSA-N
MW806.90 g/mol
LogP5.46
Rot. Bonds9

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147842765) has the molecular formula C39H49F3N4O9S and a molecular weight of 806.90 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID147842765
Molecular FormulaC39H49F3N4O9S
Molecular Weight806.90 g/mol
Exact Mass806.32
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncnc2c1
InChIInChI=1S/C39H49F3N4O9S/c1-22-8-6-7-9-24-18-38(24,36(50)45-56(51,52)27-11-12-27)19-32(47)31-16-26(54-34-28-13-10-25(53-5)15-30(28)43-21-44-34)20-46(31)35(49)29(23(2)14-22)17-33(48)55-37(3,4)39(40,41)42/h7,9-10,13,15,21-24,26-27,29,31H,6,8,11-12,14,16-20H2,1-5H3,(H,45,50)/b9-7-/t22-,23-,24-,26-,29+,31+,38-/m1/s1
InChIKeyHTHJKMGHPUGKCA-HVJNBLGTSA-N
XLogP5.46
TPSA171.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Related Compounds

(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 49777880
(2R,11Z,12aS,13aR,15aS)-N-(Cyclopropylsulfonyl)-2-{[7-methoxy-8-methyl-2-(6-methylpyridin-2-yl)quinazolin-4-yl]oxy}-6-methyl-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-cyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-13a-carboxamide
CID 49777881
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-8-methyl-2-pyridin-4-ylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 49777883
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 49777885
(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-22-(methylamino)-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 71454240
(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-fluorophenyl)-7-methoxyquinazolin-4-yl]oxy}-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
CID 49777874
(2R,11Z,12aS,13aR,15aS)-N-(Cyclopropylsulfonyl)-2-{[2-(4-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy}-6-methyl-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-cyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-13a-carboxamide
CID 49777879
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-8-methyl-2-pyridin-3-ylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 49777882
tert-butyl N-[(1S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-(7-methoxyquinazolin-4-yl)oxy-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
CID 76314513
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 74539819
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 74539875
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-8-methylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 49777878

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147842765) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncnc2c1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is HTHJKMGHPUGKCA-HVJNBLGTSA-N. The full InChI is InChI=1S/C39H49F3N4O9S/c1-22-8-6-7-9-24-18-38(24,36(50)45-56(51,52)27-11-12-27)19-32(47)31-16-26(54-34-28-13-10-25(53-5)15-30(28)43-21-44-34)20-46(31)35(49)29(23(2)14-22)17-33(48)55-37(3,4)39(40,41)42/h7,9-10,13,15,21-24,26-27,29,31H,6,8,11-12,14,16-20H2,1-5H3,(H,45,50)/b9-7-/t22-,23-,24-,26-,29+,31+,38-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 806.90 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147842765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).