8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C23H20ClN5O3 — CID 24665435

IUPAC8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3CCc3ccccc32)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)13-18(30)29-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)29/h3-10H,11-13H2,1-2H3
InChIKeyXBHOGBQNHVAZMX-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.55
Rot. Bonds2

About 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 24665435) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID24665435
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3CCc3ccccc32)n(C)c1=O
InChIInChI=1S/C23H20ClN5O3/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)13-18(30)29-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)29/h3-10H,11-13H2,1-2H3
InChIKeyXBHOGBQNHVAZMX-UHFFFAOYSA-N
XLogP2.55
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
8-chloro-1,3-dimethyl-7-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]purine-2,6-dione
CID 41080166
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
CID 27312707
8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 24526015
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
CID 24530524
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
CID 28562125

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 24665435) is 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3CCc3ccccc32)n(C)c1=O.
What is the InChIKey of 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XBHOGBQNHVAZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-26-20-19(21(31)27(2)23(26)32)28(22(24)25-20)13-18(30)29-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)29/h3-10H,11-13H2,1-2H3.
What are the key properties of 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.90 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 24665435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).