4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one

C23H21FN4O — CID 134536713

IUPAC4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
SMILESCc1cc(F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O
InChIInChI=1S/C23H21FN4O/c1-14-13-15(24)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)29)25-23(26-21)28-11-9-27(2)10-12-28/h3-8,13H,9-12H2,1-2H3
InChIKeyMFSPUYABHHXSGK-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.15
Rot. Bonds1

About 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one

4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one (PubChem CID 134536713) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
PubChem CID134536713
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one
SMILESCc1cc(F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O
InChIInChI=1S/C23H21FN4O/c1-14-13-15(24)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)29)25-23(26-21)28-11-9-27(2)10-12-28/h3-8,13H,9-12H2,1-2H3
InChIKeyMFSPUYABHHXSGK-UHFFFAOYSA-N
XLogP3.15
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one (CID 134536713) is 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one is Cc1cc(F)ccc1C1=C2N=C(N3CCN(C)CC3)N=C2c2ccccc2C1=O.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one?
The InChIKey is MFSPUYABHHXSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14-13-15(24)7-8-16(14)19-21-20(17-5-3-4-6-18(17)22(19)29)25-23(26-21)28-11-9-27(2)10-12-28/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one?
4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one has a molecular weight of 388.45 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).