7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C30H34F2N2O2 — CID 23358467

IUPAC7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCOc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C30H34F2N2O2/c1-4-36-28-19-24(21(2)3)5-6-25(30(28)35)20-33-15-17-34(18-16-33)29(22-7-11-26(31)12-8-22)23-9-13-27(32)14-10-23/h5-14,19,21,29H,4,15-18,20H2,1-3H3
InChIKeyPJOABVLYWSYSIX-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.75
Rot. Bonds8

About 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 23358467) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID23358467
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Name7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCOc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C30H34F2N2O2/c1-4-36-28-19-24(21(2)3)5-6-25(30(28)35)20-33-15-17-34(18-16-33)29(22-7-11-26(31)12-8-22)23-9-13-27(32)14-10-23/h5-14,19,21,29H,4,15-18,20H2,1-3H3
InChIKeyPJOABVLYWSYSIX-UHFFFAOYSA-N
XLogP5.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[4-[Bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 9891838
2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)-
CID 9892703
1-[2-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]propan-2-one
CID 20668989
3-[[4-[Bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 23191169
1-[Bis(4-fluorophenyl)methyl]-4-(6-ethoxy-7-methyl-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperazine
CID 57065225
7-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-butoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88141868
7-[[4-[Bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88142754
7-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[3-[methyl(2-phenylethyl)amino]propoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88142781
2-Methoxy-7-[[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88143176
7-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-[3-(dimethylamino)propoxy]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88144105
7-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88144249
7-[[4-[Bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 88144771

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 23358467) is 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCOc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is PJOABVLYWSYSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-4-36-28-19-24(21(2)3)5-6-25(30(28)35)20-33-15-17-34(18-16-33)29(22-7-11-26(31)12-8-22)23-9-13-27(32)14-10-23/h5-14,19,21,29H,4,15-18,20H2,1-3H3.
What are the key properties of 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 492.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 23358467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).