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

C28H31FN2O2 — CID 22001519

IUPAC7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(=O)c(OCc2ccccc2)c1
InChIInChI=1S/C28H31FN2O2/c1-21(2)23-8-9-24(28(32)27(18-23)33-20-22-6-4-3-5-7-22)19-30-14-16-31(17-15-30)26-12-10-25(29)11-13-26/h3-13,18,21H,14-17,19-20H2,1-2H3
InChIKeyGAHICHVQLNCKKE-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.21
Rot. Bonds7

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

7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22001519) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22001519
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(=O)c(OCc2ccccc2)c1
InChIInChI=1S/C28H31FN2O2/c1-21(2)23-8-9-24(28(32)27(18-23)33-20-22-6-4-3-5-7-22)19-30-14-16-31(17-15-30)26-12-10-25(29)11-13-26/h3-13,18,21H,14-17,19-20H2,1-2H3
InChIKeyGAHICHVQLNCKKE-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001533
7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001555
7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001638
7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 23358467
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one
CID 22001562
1-(4-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methyl]piperazine
CID 2846220
2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001626
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-4-phenylpiperazine
CID 67917207

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22001519) is 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(=O)c(OCc2ccccc2)c1.
What is the InChIKey of 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GAHICHVQLNCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-21(2)23-8-9-24(28(32)27(18-23)33-20-22-6-4-3-5-7-22)19-30-14-16-31(17-15-30)26-12-10-25(29)11-13-26/h3-13,18,21H,14-17,19-20H2,1-2H3.
What are the key properties of 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 446.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).