2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one

C27H29FN4O — CID 73369311

IUPAC2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(F)cc2)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1
InChIInChI=1S/C27H29FN4O/c28-23-13-11-20(12-14-23)24-19-25(33)30-27(29-24)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,26-27,29H,15-19H2,(H,30,33)
InChIKeyZXGVLDFVPPQHJE-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one

2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one (PubChem CID 73369311) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one
PubChem CID73369311
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(F)cc2)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1
InChIInChI=1S/C27H29FN4O/c28-23-13-11-20(12-14-23)24-19-25(33)30-27(29-24)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,26-27,29H,15-19H2,(H,30,33)
InChIKeyZXGVLDFVPPQHJE-UHFFFAOYSA-N
XLogP3.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-6-propan-2-yl-1,3-diazinan-4-one
CID 78411599
6-phenyl-2-(4-phenylpiperazin-1-yl)-1,3-diazinan-4-one
CID 78248250
2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(4-methylphenyl)-1,3-diazinan-4-one
CID 73369312
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
6-(2-chlorophenyl)-2-(4-phenylpiperazin-1-yl)-1,3-diazinan-4-one
CID 73369799
6-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
CID 73369318
N-cyclopropyl-1-[(R)-(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 97014859
1-[(4-fluorophenyl)-phenylmethyl]-N-methylpyrrolidin-3-amine
CID 115299896
(2S,7S)-2,7-diphenyl-1,4-diazepan-5-one
CID 71351344
2,7-diphenyl-1,4-diazepan-5-one
CID 10264918
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one (CID 73369311) is 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one is O=C1CC(c2ccc(F)cc2)NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The InChIKey is ZXGVLDFVPPQHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c28-23-13-11-20(12-14-23)24-19-25(33)30-27(29-24)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24,26-27,29H,15-19H2,(H,30,33).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one?
2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one has a molecular weight of 444.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-6-(4-fluorophenyl)-1,3-diazinan-4-one is sourced from PubChem (CID 73369311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).