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

C74H87F3N8O4 — CID 158112396

IUPAC3-(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
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)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
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H25N3O.C18H21NO/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)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/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3
InChIKeyFQPCPVDDENSMAC-UHFFFAOYSA-N
MW1209.56 g/mol
LogP17.34
Rot. Bonds7

About 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-(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 (PubChem CID 158112396) has the molecular formula C74H87F3N8O4 and a molecular weight of 1209.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158112396
Molecular FormulaC74H87F3N8O4
Molecular Weight1209.56 g/mol
Exact Mass1208.68
IUPAC Name3-(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
SMILESCC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)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
InChIInChI=1S/C19H20F3NO.C19H21N3O.C18H25N3O.C18H21NO/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)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/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3
InChIKeyFQPCPVDDENSMAC-UHFFFAOYSA-N
XLogP17.34
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.56
LogP ≤ 517.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)CN(CCCn1ccnc1)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.
What is the InChIKey of 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?
The InChIKey is FQPCPVDDENSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C19H21N3O.C18H25N3O.C18H21NO/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)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/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3,(H,20,21);5-7,10-11,13H,4,8-9,12,14H2,1-3H3;4-11H,12-13H2,1-3H3.
What are the key properties of 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-(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 has a molecular weight of 1209.56 g/mol, XLogP of 17.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(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 is sourced from PubChem (CID 158112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).