6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole

C117H134N8O7 — CID 157371419

IUPAC6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccc2c(c1)OC(=O)C2.CC(C)(C)c1ccc2c3c([nH]c2c1)CCCC3.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CC(C)(C)c1ccc2oc(-c3ccccc3)nc2c1.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1.Cn1c(=O)oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C18H19NO.C17H18N2.C17H17NO.C16H21N.C13H15N.C12H15NO2.C12H15NO.C12H14O2/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17;1-17(2,3)13-9-10-14-15(11-13)19-16(18-14)12-7-5-4-6-8-12;1-17(2,3)13-9-10-15-14(11-13)18-16(19-15)12-7-5-4-6-8-12;1-16(2,3)11-8-9-13-12-6-4-5-7-14(12)17-15(13)10-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-12(2,3)8-5-6-10-9(7-8)13(4)11(14)15-10;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);4-11H,1-3H3;8-10,17H,4-7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);4-5,7H,6H2,1-3H3
InChIKeyBJURIWWLMVLMMI-UHFFFAOYSA-N
MW1764.41 g/mol
LogP29.65
Rot. Bonds3

About 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole

6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 157371419) has the molecular formula C117H134N8O7 and a molecular weight of 1764.41 g/mol. Its IUPAC name is 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID157371419
Molecular FormulaC117H134N8O7
Molecular Weight1764.41 g/mol
Exact Mass1763.04
IUPAC Name6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccc2c(c1)OC(=O)C2.CC(C)(C)c1ccc2c3c([nH]c2c1)CCCC3.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CC(C)(C)c1ccc2oc(-c3ccccc3)nc2c1.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1.Cn1c(=O)oc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C18H19NO.C17H18N2.C17H17NO.C16H21N.C13H15N.C12H15NO2.C12H15NO.C12H14O2/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17;1-17(2,3)13-9-10-14-15(11-13)19-16(18-14)12-7-5-4-6-8-12;1-17(2,3)13-9-10-15-14(11-13)18-16(19-15)12-7-5-4-6-8-12;1-16(2,3)11-8-9-13-12-6-4-5-7-14(12)17-15(13)10-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-12(2,3)8-5-6-10-9(7-8)13(4)11(14)15-10;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);4-11H,1-3H3;8-10,17H,4-7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);4-5,7H,6H2,1-3H3
InChIKeyBJURIWWLMVLMMI-UHFFFAOYSA-N
XLogP29.65
TPSA199.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.41
LogP ≤ 529.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66555870
methyl N-[(2S)-1-[(2S)-2-[5-[6-(1,3-benzoxazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134139093
US11053243, Example 213
CID 67949560
1-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
CID 58384742
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 59450013
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
CID 87364744
1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 90297842
methyl N-[1-[2-[5-[1-fluoro-3-[2-(4-fluoropyrrolidin-2-yl)-1,3-oxazol-5-yl]-6-[3-(3-methoxypropoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123544327
methyl N-[1-[(2S)-2-[5-[6-(1,3-benzoxazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146588297
1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
CID 147576582

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole (CID 157371419) is 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole is CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccc2c(c1)OC(=O)C2.CC(C)(C)c1ccc2c3c([nH]c2c1)CCCC3.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CC(C)(C)c1ccc2oc(-c3ccccc3)nc2c1.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1.Cn1c(=O)oc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is BJURIWWLMVLMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.C17H18N2.C17H17NO.C16H21N.C13H15N.C12H15NO2.C12H15NO.C12H14O2/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17;1-17(2,3)13-9-10-14-15(11-13)19-16(18-14)12-7-5-4-6-8-12;1-17(2,3)13-9-10-15-14(11-13)18-16(19-15)12-7-5-4-6-8-12;1-16(2,3)11-8-9-13-12-6-4-5-7-14(12)17-15(13)10-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-12(2,3)8-5-6-10-9(7-8)13(4)11(14)15-10;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-12(2,3)9-5-4-8-6-11(13)14-10(8)7-9/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);4-11H,1-3H3;8-10,17H,4-7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);4-5,7H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole?
6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 1764.41 g/mol, XLogP of 29.65, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 157371419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).