N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide

C23H21FN6O4 — CID 41388020

IUPACN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccccc1F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H21FN6O4/c1-2-28-14-25-20-19(28)22(33)30(23(34)29(20)12-15-8-4-3-5-9-15)13-18(31)26-27-21(32)16-10-6-7-11-17(16)24/h3-11,14H,2,12-13H2,1H3,(H,26,31)(H,27,32)
InChIKeyDTCDSOKDYMLKBI-UHFFFAOYSA-N
MW464.46 g/mol
LogP1.03
Rot. Bonds6

About N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide (PubChem CID 41388020) has the molecular formula C23H21FN6O4 and a molecular weight of 464.46 g/mol. Its IUPAC name is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
PubChem CID41388020
Molecular FormulaC23H21FN6O4
Molecular Weight464.46 g/mol
Exact Mass464.16
IUPAC NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccccc1F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H21FN6O4/c1-2-28-14-25-20-19(28)22(33)30(23(34)29(20)12-15-8-4-3-5-9-15)13-18(31)26-27-21(32)16-10-6-7-11-17(16)24/h3-11,14H,2,12-13H2,1H3,(H,26,31)(H,27,32)
InChIKeyDTCDSOKDYMLKBI-UHFFFAOYSA-N
XLogP1.03
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
CID 25478228
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
CID 24554610
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide (CID 41388020) is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide is CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccccc1F)c(=O)n2Cc1ccccc1.
What is the InChIKey of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide?
The InChIKey is DTCDSOKDYMLKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4/c1-2-28-14-25-20-19(28)22(33)30(23(34)29(20)12-15-8-4-3-5-9-15)13-18(31)26-27-21(32)16-10-6-7-11-17(16)24/h3-11,14H,2,12-13H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide?
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide has a molecular weight of 464.46 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 41388020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).