3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one

C39H40F2N4O3 — CID 10122320

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)Cc1cc(C(=O)CCN3CCN(c4ccc(F)cc4)CC3)ccc1O2
InChIInChI=1S/C39H40F2N4O3/c40-32-3-7-34(8-4-32)44-21-17-42(18-22-44)15-13-36(46)28-1-11-38-30(25-28)27-31-26-29(2-12-39(31)48-38)37(47)14-16-43-19-23-45(24-20-43)35-9-5-33(41)6-10-35/h1-12,25-26H,13-24,27H2
InChIKeyFWDRJLJFRIOBHF-UHFFFAOYSA-N
MW650.77 g/mol
LogP6.45
Rot. Bonds10

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one

3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one (PubChem CID 10122320) has the molecular formula C39H40F2N4O3 and a molecular weight of 650.77 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one
PubChem CID10122320
Molecular FormulaC39H40F2N4O3
Molecular Weight650.77 g/mol
Exact Mass650.31
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)Cc1cc(C(=O)CCN3CCN(c4ccc(F)cc4)CC3)ccc1O2
InChIInChI=1S/C39H40F2N4O3/c40-32-3-7-34(8-4-32)44-21-17-42(18-22-44)15-13-36(46)28-1-11-38-30(25-28)27-31-26-29(2-12-39(31)48-38)37(47)14-16-43-19-23-45(24-20-43)35-9-5-33(41)6-10-35/h1-12,25-26H,13-24,27H2
InChIKeyFWDRJLJFRIOBHF-UHFFFAOYSA-N
XLogP6.45
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 166519389
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
1-(3-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 82071142
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 13064836
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3,4,5-trichlorophenyl)propanamide
CID 142695542
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one (CID 10122320) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one is O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)Cc1cc(C(=O)CCN3CCN(c4ccc(F)cc4)CC3)ccc1O2.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one?
The InChIKey is FWDRJLJFRIOBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O3/c40-32-3-7-34(8-4-32)44-21-17-42(18-22-44)15-13-36(46)28-1-11-38-30(25-28)27-31-26-29(2-12-39(31)48-38)37(47)14-16-43-19-23-45(24-20-43)35-9-5-33(41)6-10-35/h1-12,25-26H,13-24,27H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one?
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one has a molecular weight of 650.77 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-9H-xanthen-2-yl]propan-1-one is sourced from PubChem (CID 10122320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).