3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C23H27N3O2 — CID 4838946

IUPAC3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCc4nc5ccccc5[nH]4)C3C=C12
InChIInChI=1S/C23H27N3O2/c1-14-6-5-9-23(2)11-20-15(10-17(14)23)16(22(27)28-20)12-24-13-21-25-18-7-3-4-8-19(18)26-21/h3-4,6-8,10,15-16,20,24H,5,9,11-13H2,1-2H3,(H,25,26)
InChIKeyWIGISALTGZQBMF-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.89
Rot. Bonds4

About 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4838946) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4838946
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCc4nc5ccccc5[nH]4)C3C=C12
InChIInChI=1S/C23H27N3O2/c1-14-6-5-9-23(2)11-20-15(10-17(14)23)16(22(27)28-20)12-24-13-21-25-18-7-3-4-8-19(18)26-21/h3-4,6-8,10,15-16,20,24H,5,9,11-13H2,1-2H3,(H,25,26)
InChIKeyWIGISALTGZQBMF-UHFFFAOYSA-N
XLogP3.89
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4838946) is 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CNCc4nc5ccccc5[nH]4)C3C=C12.
What is the InChIKey of 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is WIGISALTGZQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-14-6-5-9-23(2)11-20-15(10-17(14)23)16(22(27)28-20)12-24-13-21-25-18-7-3-4-8-19(18)26-21/h3-4,6-8,10,15-16,20,24H,5,9,11-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 377.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-benzimidazol-2-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4838946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).