3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one

C22H20N2O — CID 57333430

IUPAC3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one
SMILESCC(C)=CCn1c2cc(=O)c3cc(C)ccc3c-2nc2ccccc21
InChIInChI=1S/C22H20N2O/c1-14(2)10-11-24-19-7-5-4-6-18(19)23-22-16-9-8-15(3)12-17(16)21(25)13-20(22)24/h4-10,12-13H,11H2,1-3H3
InChIKeyXLBCUFQQXOWFER-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.93
Rot. Bonds2

About 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one

3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one (PubChem CID 57333430) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one
PubChem CID57333430
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one
SMILESCC(C)=CCn1c2cc(=O)c3cc(C)ccc3c-2nc2ccccc21
InChIInChI=1S/C22H20N2O/c1-14(2)10-11-24-19-7-5-4-6-18(19)23-22-16-9-8-15(3)12-17(16)21(25)13-20(22)24/h4-10,12-13H,11H2,1-3H3
InChIKeyXLBCUFQQXOWFER-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-methylbut-2-enyl)quinoxalin-2-one
CID 139679717
7-(2-piperidin-1-ylethyl)benzo[a]phenazin-5-one
CID 118731433
3-(3-methylphenyl)-1-prop-2-enylquinoxalin-2-one
CID 158009502
1-(3-methylbut-2-enyl)quinolin-2-one
CID 57006693
2-[2-(2-chloro-4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 106861835
2-(2,4-dimethylphenyl)-1-prop-2-enylbenzimidazole
CID 16987511
2-methyl-1-[4-(3-methylbut-2-enoxy)phenyl]benzimidazole
CID 134102980
N-[2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide
CID 20895410
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 20894952
5-(3,7-dimethylocta-2,6-dienyl)-3-methyl-2-oxofuro[2,3-b]phenazine-11-carboxylic acid
CID 162821003
2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
CID 77101730

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one (CID 57333430) is 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one is CC(C)=CCn1c2cc(=O)c3cc(C)ccc3c-2nc2ccccc21.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one?
The InChIKey is XLBCUFQQXOWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-14(2)10-11-24-19-7-5-4-6-18(19)23-22-16-9-8-15(3)12-17(16)21(25)13-20(22)24/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one?
3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one has a molecular weight of 328.42 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one is sourced from PubChem (CID 57333430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).