9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone

C19H18ClN3O — CID 177021958

IUPAC9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2c(Cl)cccc2[nH]1)N1CC2CCC1C1=CCCC=C12
InChIInChI=1S/C19H18ClN3O/c20-14-6-3-7-15-17(14)22-18(21-15)19(24)23-10-11-8-9-16(23)13-5-2-1-4-12(11)13/h3-7,11,16H,1-2,8-10H2,(H,21,22)
InChIKeyYCVOXDQLSPJJHV-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.10
Rot. Bonds1

About 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone

9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone (PubChem CID 177021958) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone
PubChem CID177021958
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone
SMILESO=C(c1nc2c(Cl)cccc2[nH]1)N1CC2CCC1C1=CCCC=C12
InChIInChI=1S/C19H18ClN3O/c20-14-6-3-7-15-17(14)22-18(21-15)19(24)23-10-11-8-9-16(23)13-5-2-1-4-12(11)13/h3-7,11,16H,1-2,8-10H2,(H,21,22)
InChIKeyYCVOXDQLSPJJHV-UHFFFAOYSA-N
XLogP4.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980
(4-amino-1H-benzimidazol-2-yl)-(2,6-dichlorophenyl)methanone
CID 67627185
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]cyclopropanamine
CID 60837999
(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 162695551
N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide
CID 91607587
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 60787932
4-chloro-2-(2,2-dimethylcyclopentyl)-1H-benzimidazole
CID 107180154
4-chloro-2-(cycloheptylmethyl)-1H-benzimidazole
CID 114458303
2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylic acid
CID 68615893
(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
CID 140900900
N-(4-chloro-1H-benzimidazol-2-yl)-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide
CID 167891189
methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate
CID 158204114

Frequently Asked Questions

What is the IUPAC name of 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone?
The IUPAC name of 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone (CID 177021958) is 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone is O=C(c1nc2c(Cl)cccc2[nH]1)N1CC2CCC1C1=CCCC=C12.
What is the InChIKey of 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone?
The InChIKey is YCVOXDQLSPJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c20-14-6-3-7-15-17(14)22-18(21-15)19(24)23-10-11-8-9-16(23)13-5-2-1-4-12(11)13/h3-7,11,16H,1-2,8-10H2,(H,21,22).
What are the key properties of 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone?
9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone has a molecular weight of 339.83 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azatricyclo[6.2.2.02,7]dodeca-2,6-dien-9-yl-(4-chloro-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 177021958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).