(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C25H26FN3O2 — CID 147602335

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C25H26FN3O2/c1-15-20-6-7-21-23(25(20,2)13-17(14-27)22(15)30)28-24(16-8-10-31-11-9-16)29(21)19-5-3-4-18(26)12-19/h3-5,12-13,15-16,20H,6-11H2,1-2H3/t15-,20-,25-/m1/s1
InChIKeyGAJRTQCOWNJWIT-LVJZWUNYSA-N
MW419.50 g/mol
LogP4.39
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 147602335) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID147602335
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C25H26FN3O2/c1-15-20-6-7-21-23(25(20,2)13-17(14-27)22(15)30)28-24(16-8-10-31-11-9-16)29(21)19-5-3-4-18(26)12-19/h3-5,12-13,15-16,20H,6-11H2,1-2H3/t15-,20-,25-/m1/s1
InChIKeyGAJRTQCOWNJWIT-LVJZWUNYSA-N
XLogP4.39
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 147602335) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is GAJRTQCOWNJWIT-LVJZWUNYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15-20-6-7-21-23(25(20,2)13-17(14-27)22(15)30)28-24(16-8-10-31-11-9-16)29(21)19-5-3-4-18(26)12-19/h3-5,12-13,15-16,20H,6-11H2,1-2H3/t15-,20-,25-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 419.50 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(oxan-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 147602335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).