2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C20H26N4O — CID 134704505

IUPAC2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CCc2ccccc21)N1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C20H26N4O/c25-20(14-17-7-6-16-4-1-2-5-18(16)17)24-11-3-10-23(12-13-24)15-19-21-8-9-22-19/h1-2,4-5,8-9,17H,3,6-7,10-15H2,(H,21,22)
InChIKeyLKSBKHBOROZIEU-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.56
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 134704505) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID134704505
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CCc2ccccc21)N1CCCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C20H26N4O/c25-20(14-17-7-6-16-4-1-2-5-18(16)17)24-11-3-10-23(12-13-24)15-19-21-8-9-22-19/h1-2,4-5,8-9,17H,3,6-7,10-15H2,(H,21,22)
InChIKeyLKSBKHBOROZIEU-UHFFFAOYSA-N
XLogP2.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 95895283
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 97154142
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 70761083
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
CID 95761963
2-[1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178470
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 134704505) is 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(CC1CCc2ccccc21)N1CCCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LKSBKHBOROZIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(14-17-7-6-16-4-1-2-5-18(16)17)24-11-3-10-23(12-13-24)15-19-21-8-9-22-19/h1-2,4-5,8-9,17H,3,6-7,10-15H2,(H,21,22).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).