2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one

C22H20FN3O — CID 134536692

IUPAC2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
SMILESCC#C/C=C\C=C(/CF)CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C22H20FN3O/c1-4-5-6-7-10-15(14-23)13-18-20-19(24-22(25-20)26(2)3)16-11-8-9-12-17(16)21(18)27/h6-12H,13-14H2,1-3H3/b7-6-,15-10-
InChIKeyDPFKUFWXUXNBGN-MKNRIVDGSA-N
MW361.42 g/mol
LogP3.72
Rot. Bonds4

About 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one (PubChem CID 134536692) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
PubChem CID134536692
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one
SMILESCC#C/C=C\C=C(/CF)CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C22H20FN3O/c1-4-5-6-7-10-15(14-23)13-18-20-19(24-22(25-20)26(2)3)16-11-8-9-12-17(16)21(18)27/h6-12H,13-14H2,1-3H3/b7-6-,15-10-
InChIKeyDPFKUFWXUXNBGN-MKNRIVDGSA-N
XLogP3.72
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one (CID 134536692) is 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one is CC#C/C=C\C=C(/CF)CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one?
The InChIKey is DPFKUFWXUXNBGN-MKNRIVDGSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-4-5-6-7-10-15(14-23)13-18-20-19(24-22(25-20)26(2)3)16-11-8-9-12-17(16)21(18)27/h6-12H,13-14H2,1-3H3/b7-6-,15-10-.
What are the key properties of 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one has a molecular weight of 361.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(2Z,4Z)-2-(fluoromethyl)octa-2,4-dien-6-ynyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).