3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one

C16H21N3O2 — CID 63310153

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCCN(CCO)CC2)cc2ccccc12
InChIInChI=1S/C16H21N3O2/c20-11-10-18-6-3-7-19(9-8-18)15-12-13-4-1-2-5-14(13)16(21)17-15/h1-2,4-5,12,20H,3,6-11H2,(H,17,21)
InChIKeyHTHRWRGNDSOLDJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.03
Rot. Bonds3

About 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one

3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one (PubChem CID 63310153) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
PubChem CID63310153
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCCN(CCO)CC2)cc2ccccc12
InChIInChI=1S/C16H21N3O2/c20-11-10-18-6-3-7-19(9-8-18)15-12-13-4-1-2-5-14(13)16(21)17-15/h1-2,4-5,12,20H,3,6-11H2,(H,17,21)
InChIKeyHTHRWRGNDSOLDJ-UHFFFAOYSA-N
XLogP1.03
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one (CID 63310153) is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one is O=c1[nH]c(N2CCCN(CCO)CC2)cc2ccccc12.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one?
The InChIKey is HTHRWRGNDSOLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-11-10-18-6-3-7-19(9-8-18)15-12-13-4-1-2-5-14(13)16(21)17-15/h1-2,4-5,12,20H,3,6-11H2,(H,17,21).
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one?
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one has a molecular weight of 287.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 63310153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).