6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione

C31H24FN3O2 — CID 155812614

IUPAC6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C31H24FN3O2/c32-20-10-12-22(13-11-20)35-30(36)25-8-4-7-24-23(14-15-26(29(24)25)31(35)37)19-9-16-28-27(17-19)33-18-34(28)21-5-2-1-3-6-21/h4,7-18,21H,1-3,5-6H2
InChIKeyMQDAOEJADCCAKE-UHFFFAOYSA-N
MW489.55 g/mol
LogP7.30
Rot. Bonds3

About 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione

6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 155812614) has the molecular formula C31H24FN3O2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID155812614
Molecular FormulaC31H24FN3O2
Molecular Weight489.55 g/mol
Exact Mass489.19
IUPAC Name6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C31H24FN3O2/c32-20-10-12-22(13-11-20)35-30(36)25-8-4-7-24-23(14-15-26(29(24)25)31(35)37)19-9-16-28-27(17-19)33-18-34(28)21-5-2-1-3-6-21/h4,7-18,21H,1-3,5-6H2
InChIKeyMQDAOEJADCCAKE-UHFFFAOYSA-N
XLogP7.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 90247
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CID 78141
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CID 25217064
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CID 71307812
CID 71307812
CID 77892
CID 77892
CID 24771955
CID 24771955
CID 155527562
CID 155527562
CID 155545457
CID 155545457
CID 164622937
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CID 10596362
CID 10596362
CID 10643918
CID 10643918

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione (CID 155812614) is 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is MQDAOEJADCCAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O2/c32-20-10-12-22(13-11-20)35-30(36)25-8-4-7-24-23(14-15-26(29(24)25)31(35)37)19-9-16-28-27(17-19)33-18-34(28)21-5-2-1-3-6-21/h4,7-18,21H,1-3,5-6H2.
What are the key properties of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione?
6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.55 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(4-fluorophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155812614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).