N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

C19H27N5O2 — CID 45106631

IUPACN-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC1CCCCCC1
InChIInChI=1S/C19H27N5O2/c25-16(21-14-8-4-1-2-5-9-14)12-23-13-20-18-17(19(23)26)22-15-10-6-3-7-11-24(15)18/h13-14H,1-12H2,(H,21,25)
InChIKeyLKYLERUSWKTGHK-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.16
Rot. Bonds3

About N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (PubChem CID 45106631) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
PubChem CID45106631
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC1CCCCCC1
InChIInChI=1S/C19H27N5O2/c25-16(21-14-8-4-1-2-5-9-14)12-23-13-20-18-17(19(23)26)22-15-10-6-3-7-11-24(15)18/h13-14H,1-12H2,(H,21,25)
InChIKeyLKYLERUSWKTGHK-UHFFFAOYSA-N
XLogP2.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide with MolForge

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Related Compounds

2-(8-Azepan-1-yl-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetamide
CID 677808
N-Cycloheptyl-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-9-yl)-acetamide
CID 969944
3,4,8,9-tetrahydropyrrolo[1',2':1,2]imidazo[4,5-e][1,4]diazepine-2,5(1H,7H)-dione
CID 648401
1,4-Dimethyl-4,5,7,8-tetrahydroimidazo-[4,5-E]-1,4-diazepin-5,8(6H)-dione
CID 606618
7,8,9,10-tetrahydro-3H-azepino[2,1-f]purin-4(6H)-one
CID 135449571
N-cycloheptyl-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 876533
3-methyl-7-(3-{[(2E)-1-methylazepan-2-ylidene]amino}propyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4553281
3-[2-(azepan-1-yl)-2-oxoethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
CID 20912218
N-(2-methoxyethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 45106618
1-Methyl-4,5,7,8-tetrahydro-6h-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 14739439
8-(1-azepanyl)-7-butyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3102139
8-(Azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 776154

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (CID 45106631) is N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The InChIKey is LKYLERUSWKTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c25-16(21-14-8-4-1-2-5-9-14)12-23-13-20-18-17(19(23)26)22-15-10-6-3-7-11-24(15)18/h13-14H,1-12H2,(H,21,25).
What are the key properties of N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide has a molecular weight of 357.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is sourced from PubChem (CID 45106631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).