4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one

C22H28ClN3O — CID 167005630

IUPAC4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
SMILESC/C(Cl)=C\C=C(/C)Cc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12
InChIInChI=1S/C22H28ClN3O/c1-16(10-11-17(2)23)15-21-19-8-4-5-9-20(19)22(27)26(24-21)18-7-6-13-25(3)14-12-18/h4-5,8-11,18H,6-7,12-15H2,1-3H3/b16-10+,17-11+
InChIKeyGJKZNDMROHNWFX-OTYYAQKOSA-N
MW385.94 g/mol
LogP4.68
Rot. Bonds4

About 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one

4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one (PubChem CID 167005630) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
PubChem CID167005630
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
SMILESC/C(Cl)=C\C=C(/C)Cc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12
InChIInChI=1S/C22H28ClN3O/c1-16(10-11-17(2)23)15-21-19-8-4-5-9-20(19)22(27)26(24-21)18-7-6-13-25(3)14-12-18/h4-5,8-11,18H,6-7,12-15H2,1-3H3/b16-10+,17-11+
InChIKeyGJKZNDMROHNWFX-OTYYAQKOSA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-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 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The IUPAC name of 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one (CID 167005630) is 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one.
What is the SMILES notation for 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The canonical SMILES for 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one is C/C(Cl)=C\C=C(/C)Cc1nn(C2CCCN(C)CC2)c(=O)c2ccccc12.
What is the InChIKey of 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The InChIKey is GJKZNDMROHNWFX-OTYYAQKOSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-16(10-11-17(2)23)15-21-19-8-4-5-9-20(19)22(27)26(24-21)18-7-6-13-25(3)14-12-18/h4-5,8-11,18H,6-7,12-15H2,1-3H3/b16-10+,17-11+.
What are the key properties of 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one has a molecular weight of 385.94 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one is sourced from PubChem (CID 167005630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).