1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C21H26BrN5O2 — CID 11619540

IUPAC1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCCCCCNc1nc(=O)c2nc(Br)n(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H26BrN5O2/c1-2-3-4-5-6-10-13-23-21-25-18(28)16-17(19(29)26-21)27(20(22)24-16)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,23,25,26,28,29)
InChIKeyUCPAYSLMKGWMSF-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.06
Rot. Bonds10

About 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 11619540) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID11619540
Molecular FormulaC21H26BrN5O2
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCCCCCNc1nc(=O)c2nc(Br)n(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H26BrN5O2/c1-2-3-4-5-6-10-13-23-21-25-18(28)16-17(19(29)26-21)27(20(22)24-16)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,23,25,26,28,29)
InChIKeyUCPAYSLMKGWMSF-UHFFFAOYSA-N
XLogP4.06
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione with MolForge

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Related Compounds

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1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
8-Amino-9-benzylguanine
CID 135408972
7-Benzyl-8-bromo-3-methylxanthine
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2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
7-Benzyl-3-methyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 679638
1H-Purine-2,6-dione, 3,7-dihydro-8-((phenylmethyl)amino)-1,3,7-trimethyl-
CID 64137
8-((2-(Dimethylamino)ethyl)amino)-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1420755
7-(3-CL-2-Butenyl)-1,3-DI-ME-8-((2-PH-ET)amino)-3,7-dihydro-1H-purine-2,6-dione
CID 5389756
7-benzyl-8-(cyclopentylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 936911
2-(3-aminopiperidin-1-yl)-1-[(2-cyanophenyl)methyl]-4-N,5-N-dimethyl-1H-imidazole-4,5-dicarboxamide
CID 23646518

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 11619540) is 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is CCCCCCCCNc1nc(=O)c2nc(Br)n(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is UCPAYSLMKGWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-2-3-4-5-6-10-13-23-21-25-18(28)16-17(19(29)26-21)27(20(22)24-16)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,23,25,26,28,29).
What are the key properties of 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 460.38 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-bromo-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 11619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).