3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine

C106H120F4N10O6 — CID 157151363

IUPAC3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.C14H13NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-19(2,3)14-8-9-17-13(10-14)11-22(12-23-17)18-20-15-6-4-5-7-16(15)21-18;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-18(2,3)16-5-6-17-15(11-16)12-21(14-22-17)9-4-8-20-10-7-19-13-20;1-18(2,3)15-9-10-17-14(11-15)12-19(13-20-17)16-7-5-4-6-8-16;1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);4-10H,11-12H2,1-3H3;5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3;1-9H,10-11H2
InChIKeyALHFATMCCYYWGD-UHFFFAOYSA-N
MW1706.18 g/mol
LogP24.86
Rot. Bonds9

About 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine

3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 157151363) has the molecular formula C106H120F4N10O6 and a molecular weight of 1706.18 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
PubChem CID157151363
Molecular FormulaC106H120F4N10O6
Molecular Weight1706.18 g/mol
Exact Mass1704.93
IUPAC Name3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.C14H13NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-19(2,3)14-8-9-17-13(10-14)11-22(12-23-17)18-20-15-6-4-5-7-16(15)21-18;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-18(2,3)16-5-6-17-15(11-16)12-21(14-22-17)9-4-8-20-10-7-19-13-20;1-18(2,3)15-9-10-17-14(11-15)12-19(13-20-17)16-7-5-4-6-8-16;1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);4-10H,11-12H2,1-3H3;5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3;1-9H,10-11H2
InChIKeyALHFATMCCYYWGD-UHFFFAOYSA-N
XLogP24.86
TPSA121.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001706.18
LogP ≤ 524.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

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[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
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4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
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6-[4-[5-[2-[2-[4-(1H-benzimidazol-5-yl)-3-fluorophenyl]phenoxy]pyrimidin-5-yl]-2-pyrimidin-2-yloxyphenyl]-2-fluorophenyl]-3H-imidazo[4,5-b]pyridine
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2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4,6,6-trimethyl-7,8-dihydro-5H-quinazoline;6-(3-ethyl-4-propoxyphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine
CID 144383569
5-[4-[4-[2-[6-(2-ethynyl-3H-benzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(6-ethynyl-4,5-dimethyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155310003
6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
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3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 157583219
1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
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2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
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3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
CID 158112396
3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 158553762

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine (CID 157151363) is 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.c1ccc(N2COc3ccccc3C2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is ALHFATMCCYYWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.C14H13NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-19(2,3)14-8-9-17-13(10-14)11-22(12-23-17)18-20-15-6-4-5-7-16(15)21-18;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-18(2,3)16-5-6-17-15(11-16)12-21(14-22-17)9-4-8-20-10-7-19-13-20;1-18(2,3)15-9-10-17-14(11-15)12-19(13-20-17)16-7-5-4-6-8-16;1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);4-10H,11-12H2,1-3H3;5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3;1-9H,10-11H2.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine?
3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1706.18 g/mol, XLogP of 24.86, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 157151363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).