(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol

C18H22N4O2 — CID 99994580

IUPAC(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(Cc2ccoc2)CCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H22N4O2/c23-15-10-21(9-14-5-8-24-13-14)6-7-22(11-15)12-18-19-16-3-1-2-4-17(16)20-18/h1-5,8,13,15,23H,6-7,9-12H2,(H,19,20)/t15-/m1/s1
InChIKeyQNHXXJAYZKXFNO-OAHLLOKOSA-N
MW326.40 g/mol
LogP1.83
Rot. Bonds4

About (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol

(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol (PubChem CID 99994580) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
PubChem CID99994580
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
SMILESO[C@@H]1CN(Cc2ccoc2)CCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H22N4O2/c23-15-10-21(9-14-5-8-24-13-14)6-7-22(11-15)12-18-19-16-3-1-2-4-17(16)20-18/h1-5,8,13,15,23H,6-7,9-12H2,(H,19,20)/t15-/m1/s1
InChIKeyQNHXXJAYZKXFNO-OAHLLOKOSA-N
XLogP1.83
TPSA68.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol with MolForge

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
[4-(1H-benzimidazol-2-ylmethyl)-6-methylmorpholin-2-yl]methanol
CID 102935708
2-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126891986
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77083956
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol (CID 99994580) is (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol is O[C@@H]1CN(Cc2ccoc2)CCN(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol?
The InChIKey is QNHXXJAYZKXFNO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-15-10-21(9-14-5-8-24-13-14)6-7-22(11-15)12-18-19-16-3-1-2-4-17(16)20-18/h1-5,8,13,15,23H,6-7,9-12H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol?
(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol has a molecular weight of 326.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99994580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).