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

C21H22FN3O — CID 167003653

IUPAC2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one
SMILESC/C=C(F)\C=C(\C)C(C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O/c1-6-14(22)11-12(2)13(3)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-11,13H,1-5H3/b12-11-,14-6+
InChIKeyPBMGEJAXGQBWKH-WECMCUSASA-N
MW351.43 g/mol
LogP4.31
Rot. Bonds3

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

2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one (PubChem CID 167003653) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one
PubChem CID167003653
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one
SMILESC/C=C(F)\C=C(\C)C(C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O/c1-6-14(22)11-12(2)13(3)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-11,13H,1-5H3/b12-11-,14-6+
InChIKeyPBMGEJAXGQBWKH-WECMCUSASA-N
XLogP4.31
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one (CID 167003653) is 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one is C/C=C(F)\C=C(\C)C(C)C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one?
The InChIKey is PBMGEJAXGQBWKH-WECMCUSASA-N. The full InChI is InChI=1S/C21H22FN3O/c1-6-14(22)11-12(2)13(3)17-19-18(23-21(24-19)25(4)5)15-9-7-8-10-16(15)20(17)26/h6-11,13H,1-5H3/b12-11-,14-6+.
What are the key properties of 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one has a molecular weight of 351.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(3Z,5E)-5-fluoro-3-methylhepta-3,5-dien-2-yl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 167003653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).