(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid

C22H27FN2O5 — CID 7178499

IUPAC(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid
SMILESCCCC[C@@H](Oc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)C(=O)O
InChIInChI=1S/C22H27FN2O5/c1-2-3-8-20(22(27)28)30-21-15-29-16(13-19(21)26)14-24-9-11-25(12-10-24)18-7-5-4-6-17(18)23/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMQGRTZRCQRKTNO-HXUWFJFHSA-N
MW418.47 g/mol
LogP3.12
Rot. Bonds9

About (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid

(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid (PubChem CID 7178499) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid
PubChem CID7178499
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid
SMILESCCCC[C@@H](Oc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)C(=O)O
InChIInChI=1S/C22H27FN2O5/c1-2-3-8-20(22(27)28)30-21-15-29-16(13-19(21)26)14-24-9-11-25(12-10-24)18-7-5-4-6-17(18)23/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMQGRTZRCQRKTNO-HXUWFJFHSA-N
XLogP3.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid with MolForge

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Related Compounds

5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644
N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 44963129
5-[(2-fluorophenyl)methoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 7178642
2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16822777
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(3-phenylprop-2-enoxy)pyran-4-one
CID 71962562
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 7178427
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid?
The IUPAC name of (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid (CID 7178499) is (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid.
What is the SMILES notation for (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid?
The canonical SMILES for (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid is CCCC[C@@H](Oc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)C(=O)O.
What is the InChIKey of (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid?
The InChIKey is MQGRTZRCQRKTNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-2-3-8-20(22(27)28)30-21-15-29-16(13-19(21)26)14-24-9-11-25(12-10-24)18-7-5-4-6-17(18)23/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid?
(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid has a molecular weight of 418.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid is sourced from PubChem (CID 7178499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).