6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C20H23N5O3 — CID 29185311

IUPAC6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCOc1ccc(CN(C)c2nc(=O)c3ncn(CC=C(C)C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N5O3/c1-13(2)9-10-25-12-21-16-17(25)19(27)23-20(22-18(16)26)24(3)11-14-5-7-15(28-4)8-6-14/h5-9,12H,10-11H2,1-4H3,(H,22,23,26,27)
InChIKeyXGHVULFIAIAVFY-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.09
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 29185311) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID29185311
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCOc1ccc(CN(C)c2nc(=O)c3ncn(CC=C(C)C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N5O3/c1-13(2)9-10-25-12-21-16-17(25)19(27)23-20(22-18(16)26)24(3)11-14-5-7-15(28-4)8-6-14/h5-9,12H,10-11H2,1-4H3,(H,22,23,26,27)
InChIKeyXGHVULFIAIAVFY-UHFFFAOYSA-N
XLogP2.09
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 155463928
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CID 174959582
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
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5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
5-methoxy-1-(3-methylbut-2-enyl)indole
CID 116619398
1-methyl-5-[methyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135907933
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 135981189
1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 134540798
1-tert-butyl-6-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260997

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 29185311) is 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is COc1ccc(CN(C)c2nc(=O)c3ncn(CC=C(C)C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is XGHVULFIAIAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(2)9-10-25-12-21-16-17(25)19(27)23-20(22-18(16)26)24(3)11-14-5-7-15(28-4)8-6-14/h5-9,12H,10-11H2,1-4H3,(H,22,23,26,27).
What are the key properties of 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 381.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl-methylamino]-1-(3-methylbut-2-enyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 29185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).