2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one

C16H15ClN4O — CID 175697965

IUPAC2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one
SMILESO=c1c2[nH]c(-c3ccc(Cl)cc3)nc2nc2n1CCCCC2
InChIInChI=1S/C16H15ClN4O/c17-11-7-5-10(6-8-11)14-19-13-15(20-14)18-12-4-2-1-3-9-21(12)16(13)22/h5-8H,1-4,9H2,(H,19,20)
InChIKeyDLAGIQMNAHVOPQ-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.17
Rot. Bonds1

About 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one

2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one (PubChem CID 175697965) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one
PubChem CID175697965
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one
SMILESO=c1c2[nH]c(-c3ccc(Cl)cc3)nc2nc2n1CCCCC2
InChIInChI=1S/C16H15ClN4O/c17-11-7-5-10(6-8-11)14-19-13-15(20-14)18-12-4-2-1-3-9-21(12)16(13)22/h5-8H,1-4,9H2,(H,19,20)
InChIKeyDLAGIQMNAHVOPQ-UHFFFAOYSA-N
XLogP3.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one?
The IUPAC name of 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one (CID 175697965) is 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one?
The canonical SMILES for 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one is O=c1c2[nH]c(-c3ccc(Cl)cc3)nc2nc2n1CCCCC2.
What is the InChIKey of 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one?
The InChIKey is DLAGIQMNAHVOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-11-7-5-10(6-8-11)14-19-13-15(20-14)18-12-4-2-1-3-9-21(12)16(13)22/h5-8H,1-4,9H2,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one?
2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one has a molecular weight of 314.78 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,5,6,7,8,9-hexahydroazepino[1,2-a]purin-11-one is sourced from PubChem (CID 175697965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).