(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

C33H31FN4O — CID 162467546

IUPAC(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESCCC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C33H31FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24-20-36-39-30(24)27)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-35-16-14-21/h4-5,7-10,13-18,20,27-28H,3,6,11-12,19H2,1-2H3/t27-,28-,33-/m1/s1
InChIKeyMFLBGGHGXSMMCH-AZWXHJKFSA-N
MW518.64 g/mol
LogP7.69
Rot. Bonds5

About (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (PubChem CID 162467546) has the molecular formula C33H31FN4O and a molecular weight of 518.64 g/mol. Its IUPAC name is (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
PubChem CID162467546
Molecular FormulaC33H31FN4O
Molecular Weight518.64 g/mol
Exact Mass518.25
IUPAC Name(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESCCC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C33H31FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24-20-36-39-30(24)27)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-35-16-14-21/h4-5,7-10,13-18,20,27-28H,3,6,11-12,19H2,1-2H3/t27-,28-,33-/m1/s1
InChIKeyMFLBGGHGXSMMCH-AZWXHJKFSA-N
XLogP7.69
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(2-cyclopropyl-1-methyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86282419
(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 58110855
7-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 89589531
4-[2-Cyclopropyl-7-[fluoro(dipyridin-2-yl)methyl]-1-methylbenzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 117689337
3,5-Dimethyl-4-[1-methyl-7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,2-oxazole
CID 117689409
(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

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (CID 162467546) is (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is CCC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The InChIKey is MFLBGGHGXSMMCH-AZWXHJKFSA-N. The full InChI is InChI=1S/C33H31FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24-20-36-39-30(24)27)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-35-16-14-21/h4-5,7-10,13-18,20,27-28H,3,6,11-12,19H2,1-2H3/t27-,28-,33-/m1/s1.
What are the key properties of (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
(5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole has a molecular weight of 518.64 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-3-(3-fluorophenyl)-10a-methyl-6-propyl-2-(3-pyridin-4-ylphenyl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is sourced from PubChem (CID 162467546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).