2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one

C21H22FN3O — CID 167003206

IUPAC2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C(F)CC(C)/C(=C\C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O/c1-6-14(12(2)11-13(3)22)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-10,12H,3,11H2,1-2,4-5H3/b14-6+
InChIKeyVJSCZMSJRVCLCV-MKMNVTDBSA-N
MW351.43 g/mol
LogP4.31
Rot. Bonds4

About 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one (PubChem CID 167003206) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one
PubChem CID167003206
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one
SMILESC=C(F)CC(C)/C(=C\C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O/c1-6-14(12(2)11-13(3)22)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-10,12H,3,11H2,1-2,4-5H3/b14-6+
InChIKeyVJSCZMSJRVCLCV-MKMNVTDBSA-N
XLogP4.31
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-N'-(3-oxo-2-phenylinden-1-yl)methanimidamide
CID 2805293
2-(Dimethylamino)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524131
2-(Dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134524190
2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
CID 134536692
2-(Dimethylamino)-4-(4-fluoro-2-methylphenyl)benzo[e]benzimidazol-5-one
CID 134536698
2-[2-Methoxyethyl(methyl)amino]-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 134536711
4-(4-Fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
CID 134536713
2-(dimethylamino)-4-(2-fluorophenyl)-5a-methyl-6H-benzo[e]benzimidazol-5-one
CID 134536813
2-(Dimethylamino)-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]benzo[e]benzimidazol-5-one
CID 142354673
2-(Dimethylamino)-4-(2-fluorophenyl)benzo[e]benzimidazol-5-one
CID 142354719
2-(4-Methylpiperazin-1-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
CID 146232895
2-(dimethylamino)-4-[(3E,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]benzo[e]benzimidazol-5-one
CID 166804021

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one (CID 167003206) is 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one is C=C(F)CC(C)/C(=C\C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one?
The InChIKey is VJSCZMSJRVCLCV-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-6-14(12(2)11-13(3)22)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-10,12H,3,11H2,1-2,4-5H3/b14-6+.
What are the key properties of 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one has a molecular weight of 351.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(2E)-6-fluoro-4-methylhepta-2,6-dien-3-yl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 167003206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).