(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C28H24FN5O — CID 147781955

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12
InChIInChI=1S/C28H24FN5O/c1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3/h4-11,14,16,20H,12-13H2,1-3H3/t16-,20-,28-/m1/s1
InChIKeyHHYOUTULJXURPX-FYOXXRTDSA-N
MW465.53 g/mol
LogP5.05
Rot. Bonds2

About (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 147781955) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID147781955
Molecular FormulaC28H24FN5O
Molecular Weight465.53 g/mol
Exact Mass465.20
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12
InChIInChI=1S/C28H24FN5O/c1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3/h4-11,14,16,20H,12-13H2,1-3H3/t16-,20-,28-/m1/s1
InChIKeyHHYOUTULJXURPX-FYOXXRTDSA-N
XLogP5.05
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 147781955) is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is HHYOUTULJXURPX-FYOXXRTDSA-N. The full InChI is InChI=1S/C28H24FN5O/c1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3/h4-11,14,16,20H,12-13H2,1-3H3/t16-,20-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 147781955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).