[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone

C22H22ClN3O2 — CID 128721783

IUPAC[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
SMILESO=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CC2CCC(O)CC2C1
InChIInChI=1S/C22H22ClN3O2/c23-17-3-5-18(6-4-17)26-13-24-20-8-2-14(10-21(20)26)22(28)25-11-15-1-7-19(27)9-16(15)12-25/h2-6,8,10,13,15-16,19,27H,1,7,9,11-12H2
InChIKeyQZAHKNONOAIORF-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.91
Rot. Bonds2

About [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone

[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone (PubChem CID 128721783) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
PubChem CID128721783
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
SMILESO=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CC2CCC(O)CC2C1
InChIInChI=1S/C22H22ClN3O2/c23-17-3-5-18(6-4-17)26-13-24-20-8-2-14(10-21(20)26)22(28)25-11-15-1-7-19(27)9-16(15)12-25/h2-6,8,10,13,15-16,19,27H,1,7,9,11-12H2
InChIKeyQZAHKNONOAIORF-UHFFFAOYSA-N
XLogP3.91
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone (CID 128721783) is [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone is O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CC2CCC(O)CC2C1.
What is the InChIKey of [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
The InChIKey is QZAHKNONOAIORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-17-3-5-18(6-4-17)26-13-24-20-8-2-14(10-21(20)26)22(28)25-11-15-1-7-19(27)9-16(15)12-25/h2-6,8,10,13,15-16,19,27H,1,7,9,11-12H2.
What are the key properties of [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone?
[3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone has a molecular weight of 395.89 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)benzimidazol-5-yl]-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone is sourced from PubChem (CID 128721783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).