2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C18H26N2O3 — CID 74230633

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1Cc2ccccc2C1)N1CCN(CCO)CC(O)C1
InChIInChI=1S/C18H26N2O3/c21-8-7-19-5-6-20(13-17(22)12-19)18(23)11-14-9-15-3-1-2-4-16(15)10-14/h1-4,14,17,21-22H,5-13H2
InChIKeyXQDGZLFPHQOTKA-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.29
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 74230633) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID74230633
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1Cc2ccccc2C1)N1CCN(CCO)CC(O)C1
InChIInChI=1S/C18H26N2O3/c21-8-7-19-5-6-20(13-17(22)12-19)18(23)11-14-9-15-3-1-2-4-16(15)10-14/h1-4,14,17,21-22H,5-13H2
InChIKeyXQDGZLFPHQOTKA-UHFFFAOYSA-N
XLogP0.29
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 74230633) is 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(CC1Cc2ccccc2C1)N1CCN(CCO)CC(O)C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XQDGZLFPHQOTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-8-7-19-5-6-20(13-17(22)12-19)18(23)11-14-9-15-3-1-2-4-16(15)10-14/h1-4,14,17,21-22H,5-13H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 74230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).