3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one

C17H18N4O — CID 175204721

IUPAC3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one
SMILESO=c1c2ncn(Cc3ccccc3)c2nc2n1CCCCC2
InChIInChI=1S/C17H18N4O/c22-17-15-16(19-14-9-5-2-6-10-21(14)17)20(12-18-15)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyHFAKHYKSSFZQOG-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.37
Rot. Bonds2

About 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one

3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one (PubChem CID 175204721) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one.

Molecular Properties

Compound Name3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one
PubChem CID175204721
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one
SMILESO=c1c2ncn(Cc3ccccc3)c2nc2n1CCCCC2
InChIInChI=1S/C17H18N4O/c22-17-15-16(19-14-9-5-2-6-10-21(14)17)20(12-18-15)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyHFAKHYKSSFZQOG-UHFFFAOYSA-N
XLogP2.37
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one?
The IUPAC name of 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one (CID 175204721) is 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one.
What is the SMILES notation for 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one?
The canonical SMILES for 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one is O=c1c2ncn(Cc3ccccc3)c2nc2n1CCCCC2.
What is the InChIKey of 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one?
The InChIKey is HFAKHYKSSFZQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c22-17-15-16(19-14-9-5-2-6-10-21(14)17)20(12-18-15)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2.
What are the key properties of 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one?
3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one has a molecular weight of 294.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7,8,9-tetrahydro-5H-azepino[1,2-a]purin-11-one is sourced from PubChem (CID 175204721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).