3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one

C18H25N5O2 — CID 20912218

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCCCCC1
InChIInChI=1S/C18H25N5O2/c24-15(21-9-5-1-2-6-10-21)12-22-13-19-17-16(18(22)25)20-14-8-4-3-7-11-23(14)17/h13H,1-12H2
InChIKeyPUYVVRKOKJSSML-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.72
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one (PubChem CID 20912218) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
PubChem CID20912218
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCCCCC1
InChIInChI=1S/C18H25N5O2/c24-15(21-9-5-1-2-6-10-21)12-22-13-19-17-16(18(22)25)20-14-8-4-3-7-11-23(14)17/h13H,1-12H2
InChIKeyPUYVVRKOKJSSML-UHFFFAOYSA-N
XLogP1.72
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one with MolForge

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Related Compounds

8-Azepan-1-yl-7-(2-azepan-1-yl-ethyl)-3-methyl-3,7-dihydro-purine-2,6-dione
CID 651611
7-(azepan-1-ylmethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 936782
7-[2-(Azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 775372
10-Cyclopentyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 54768081
10-Cyclohexyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 54768082
10-Cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 54768115
1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 610377
7,8,9,10-tetrahydro-3H-azepino[2,1-f]purin-4(6H)-one
CID 135449571
4,7-Diethyl-1-methyl-1,4,6,7-tetrahydro-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 14739435
1-Methyl-4,7-dipropyl-1,4,6,7-tetrahydro-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 14739436
N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 45106631
8-[(diethylamino)methyl]-1-hexyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3569028

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one (CID 20912218) is 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one is O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
The InChIKey is PUYVVRKOKJSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c24-15(21-9-5-1-2-6-10-21)12-22-13-19-17-16(18(22)25)20-14-8-4-3-7-11-23(14)17/h13H,1-12H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one is sourced from PubChem (CID 20912218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).