tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene

C110H154F3N11O9 — CID 160733895

IUPACtert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C18H29NO3.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C11H13F3O.C11H14N2/c1-17(2,3)14-8-10-15(11-9-14)21-13-7-12-19-16(20)22-18(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h8-11H,7,12-13H2,1-6H3,(H,19,20);7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyRURWDZYYWLBRJE-UHFFFAOYSA-N
MW1831.50 g/mol
LogP27.27
Rot. Bonds12

About tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene

tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 160733895) has the molecular formula C110H154F3N11O9 and a molecular weight of 1831.50 g/mol. Its IUPAC name is tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nametert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID160733895
Molecular FormulaC110H154F3N11O9
Molecular Weight1831.50 g/mol
Exact Mass1830.19
IUPAC Nametert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C18H29NO3.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C11H13F3O.C11H14N2/c1-17(2,3)14-8-10-15(11-9-14)21-13-7-12-19-16(20)22-18(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h8-11H,7,12-13H2,1-6H3,(H,19,20);7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyRURWDZYYWLBRJE-UHFFFAOYSA-N
XLogP27.27
TPSA208.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.50
LogP ≤ 527.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

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Related Compounds

N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137088523
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;4-tert-butyl-1,2-dimethoxybenzene;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-[3-(3-tert-butylphenoxy)propyl]imidazole;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene;5-tert-butyl-1,2,3-trimethoxybenzene
CID 157073393
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 158986076
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 159916769
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;5-tert-butyl-1-methylindazole;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-[3-(3-tert-butylphenoxy)propyl]imidazole;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 160853119
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(3-tert-butylpiperidin-1-yl)ethanone;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 161857485
CID 162056230
CID 162056230
3-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-1-methylimidazo[4,5-b]pyrazin-2-one
CID 164875460
1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]oxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 164875469
1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 164875483
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
CID 170956225
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]methoxy]-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171470192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene (CID 160733895) is tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)OC(=O)NCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The InChIKey is RURWDZYYWLBRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C11H13F3O.C11H14N2/c1-17(2,3)14-8-10-15(11-9-14)21-13-7-12-19-16(20)22-18(4,5)6;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10/h8-11H,7,12-13H2,1-6H3,(H,19,20);7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13).
What are the key properties of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene has a molecular weight of 1831.50 g/mol, XLogP of 27.27, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 160733895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).