(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

C27H26FN3O — CID 158094272

IUPAC(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C27H26FN3O/c1-17-22-11-12-23-26(27(22,2)15-19-16-29-32-25(17)19)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14,16-17,22H,11-13,15H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyPVCMCNDDKDFFPD-UKPISFLSSA-N
MW427.52 g/mol
LogP5.77
Rot. Bonds3

About (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (PubChem CID 158094272) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
PubChem CID158094272
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C27H26FN3O/c1-17-22-11-12-23-26(27(22,2)15-19-16-29-32-25(17)19)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14,16-17,22H,11-13,15H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyPVCMCNDDKDFFPD-UKPISFLSSA-N
XLogP5.77
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole with MolForge

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Related Compounds

(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-11a-(3-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291157
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291551
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291845
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291884
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131081
(6aR,7R,11aR)-4-(2-fluorophenyl)-2-isoquinolin-5-yl-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131196
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131326
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131372
(6aR,7R,11aR)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131564

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (CID 158094272) is (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is C[C@H]1c2oncc2C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The InChIKey is PVCMCNDDKDFFPD-UKPISFLSSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-17-22-11-12-23-26(27(22,2)15-19-16-29-32-25(17)19)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14,16-17,22H,11-13,15H2,1-2H3/t17-,22-,27-/m1/s1.
What are the key properties of (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
(5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole has a molecular weight of 427.52 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-2-benzyl-3-(3-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is sourced from PubChem (CID 158094272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).