(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole

C23H27N3O — CID 159290561

IUPAC(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole
SMILESCC(C)c1ccc(-c2nc3c([nH]2)CC[C@@H]2[C@@H](C)c4oncc4C[C@@]32C)cc1
InChIInChI=1S/C23H27N3O/c1-13(2)15-5-7-16(8-6-15)22-25-19-10-9-18-14(3)20-17(12-24-27-20)11-23(18,4)21(19)26-22/h5-8,12-14,18H,9-11H2,1-4H3,(H,25,26)/t14-,18-,23-/m1/s1
InChIKeyASECUXDODTVBND-CGROQTEOSA-N
MW361.49 g/mol
LogP5.37
Rot. Bonds2

About (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole

(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole (PubChem CID 159290561) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole
PubChem CID159290561
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole
SMILESCC(C)c1ccc(-c2nc3c([nH]2)CC[C@@H]2[C@@H](C)c4oncc4C[C@@]32C)cc1
InChIInChI=1S/C23H27N3O/c1-13(2)15-5-7-16(8-6-15)22-25-19-10-9-18-14(3)20-17(12-24-27-20)11-23(18,4)21(19)26-22/h5-8,12-14,18H,9-11H2,1-4H3,(H,25,26)/t14-,18-,23-/m1/s1
InChIKeyASECUXDODTVBND-CGROQTEOSA-N
XLogP5.37
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole (CID 159290561) is (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole is CC(C)c1ccc(-c2nc3c([nH]2)CC[C@@H]2[C@@H](C)c4oncc4C[C@@]32C)cc1.
What is the InChIKey of (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole?
The InChIKey is ASECUXDODTVBND-CGROQTEOSA-N. The full InChI is InChI=1S/C23H27N3O/c1-13(2)15-5-7-16(8-6-15)22-25-19-10-9-18-14(3)20-17(12-24-27-20)11-23(18,4)21(19)26-22/h5-8,12-14,18H,9-11H2,1-4H3,(H,25,26)/t14-,18-,23-/m1/s1.
What are the key properties of (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole?
(5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole has a molecular weight of 361.49 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-6,10a-dimethyl-2-(4-propan-2-ylphenyl)-3,4,5,5a,6,10-hexahydrobenzimidazolo[4,5-f][1,2]benzoxazole is sourced from PubChem (CID 159290561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).