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

C156H179F4N17O9 — CID 158553762

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-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
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(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)CO2.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.2C17H20N2O.C16H19N3O.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;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15;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;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3;1-9H,10-11H2
InChIKeyHQALWCNUGMECQZ-UHFFFAOYSA-N
MW2512.25 g/mol
LogP35.46
Rot. Bonds12

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-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

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 (PubChem CID 158553762) has the molecular formula C156H179F4N17O9 and a molecular weight of 2512.25 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-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.

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-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
PubChem CID158553762
Molecular FormulaC156H179F4N17O9
Molecular Weight2512.25 g/mol
Exact Mass2510.40
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-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
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(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)CO2.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.2C17H20N2O.C16H19N3O.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;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15;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;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3;1-9H,10-11H2
InChIKeyHQALWCNUGMECQZ-UHFFFAOYSA-N
XLogP35.46
TPSA210.29 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms186
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002512.25
LogP ≤ 535.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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-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 with MolForge

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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-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?
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-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) 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-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.
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-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?
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-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 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(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccncc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ncccn1)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-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?
The InChIKey is HQALWCNUGMECQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C19H21N3O.C18H20FNO.C18H25N3O.C18H21NO.2C17H20N2O.C16H19N3O.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;1-17(2,3)14-4-5-16-13(10-14)11-19(12-20-16)15-6-8-18-9-7-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16;1-16(2,3)13-5-6-14-12(9-13)10-19(11-20-14)15-17-7-4-8-18-15;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;2*4-10H,11-12H2,1-3H3;4-9H,10-11H2,1-3H3;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-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?
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 has a molecular weight of 2512.25 g/mol, XLogP of 35.46, 12 rotatable bonds, 1 hydrogen bond donors, and 25 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-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 is sourced from PubChem (CID 158553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).