3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one

C17H17N3O — CID 4782230

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CN1CCc2ccccc2C1
InChIInChI=1S/C17H17N3O/c21-17-18-15-7-3-4-8-16(15)20(17)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2,(H,18,21)
InChIKeyHQRSTRWIATXIIH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 4782230) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one
PubChem CID4782230
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CN1CCc2ccccc2C1
InChIInChI=1S/C17H17N3O/c21-17-18-15-7-3-4-8-16(15)20(17)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2,(H,18,21)
InChIKeyHQRSTRWIATXIIH-UHFFFAOYSA-N
XLogP2.35
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16362
Oxatomide
CID 4615
Flibanserin
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Sumanirole
CID 9818479
(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one
CID 132955
1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 10066285
1,3-Dihydro-1-(1,2,3,6-tetrahydro-1-(phenylmethyl)-4-pyridinyl)-2H-benzimidazol-2-one
CID 96482
Tbpb
CID 10092649
1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369455
1-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369457
2H-Benzimidazol-2-one, 1,3-dihydro-1-(phenylmethyl)-4-(1-piperazinyl)-
CID 11587610
(R)-3-(2-morpholinoethyl)-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576969

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one (CID 4782230) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is HQRSTRWIATXIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c21-17-18-15-7-3-4-8-16(15)20(17)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2,(H,18,21).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 4782230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).