1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one

C28H29FN4O2 — CID 50814106

IUPAC1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
SMILESO=C(c1ccc(N2CCCN(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29FN4O2/c29-26-10-5-4-7-23(26)21-32-15-6-16-33(28(32)35)25-13-11-22(12-14-25)27(34)31-19-17-30(18-20-31)24-8-2-1-3-9-24/h1-5,7-14H,6,15-21H2
InChIKeyPEXSAUMVGXJWSG-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.62
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one

1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one (PubChem CID 50814106) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
PubChem CID50814106
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
SMILESO=C(c1ccc(N2CCCN(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29FN4O2/c29-26-10-5-4-7-23(26)21-32-15-6-16-33(28(32)35)25-13-11-22(12-14-25)27(34)31-19-17-30(18-20-31)24-8-2-1-3-9-24/h1-5,7-14H,6,15-21H2
InChIKeyPEXSAUMVGXJWSG-UHFFFAOYSA-N
XLogP4.62
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50813739
N-[4-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide
CID 42849009
N-[4-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclobutanecarboxamide
CID 42868616
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
N-[3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040968
3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 50814216
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109305262
1-[(4-fluorophenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814385

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one (CID 50814106) is 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one is O=C(c1ccc(N2CCCN(Cc3ccccc3F)C2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is PEXSAUMVGXJWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-26-10-5-4-7-23(26)21-32-15-6-16-33(28(32)35)25-13-11-22(12-14-25)27(34)31-19-17-30(18-20-31)24-8-2-1-3-9-24/h1-5,7-14H,6,15-21H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 472.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 50814106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).