3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one

C10H12N4O — CID 135449571

IUPAC3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one
SMILESO=c1[nH]cnc2nc3n(c12)CCCCC3
InChIInChI=1S/C10H12N4O/c15-10-8-9(11-6-12-10)13-7-4-2-1-3-5-14(7)8/h6H,1-5H2,(H,11,12,15)
InChIKeyWPTNSDZMHJZGJK-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.85
Rot. Bonds

About 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one

3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one (PubChem CID 135449571) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one.

Molecular Properties

Compound Name3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one
PubChem CID135449571
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one
SMILESO=c1[nH]cnc2nc3n(c12)CCCCC3
InChIInChI=1S/C10H12N4O/c15-10-8-9(11-6-12-10)13-7-4-2-1-3-5-14(7)8/h6H,1-5H2,(H,11,12,15)
InChIKeyWPTNSDZMHJZGJK-UHFFFAOYSA-N
XLogP0.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one?
The IUPAC name of 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one (CID 135449571) is 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one.
What is the SMILES notation for 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one?
The canonical SMILES for 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one is O=c1[nH]cnc2nc3n(c12)CCCCC3.
What is the InChIKey of 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one?
The InChIKey is WPTNSDZMHJZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c15-10-8-9(11-6-12-10)13-7-4-2-1-3-5-14(7)8/h6H,1-5H2,(H,11,12,15).
What are the key properties of 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one?
3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one has a molecular weight of 204.23 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,8,9,10-hexahydropurino[7,8-a]azepin-4-one is sourced from PubChem (CID 135449571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).