1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one

C29H36FN3O2 — CID 45172271

IUPAC1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C29H36FN3O2/c1-22-5-7-23(8-6-22)9-10-27(34)32-13-11-29(12-14-32)20-26(29)28(35)33-17-15-31(16-18-33)21-24-3-2-4-25(30)19-24/h2-8,19,26H,9-18,20-21H2,1H3
InChIKeyKHUDIRJSYTXMFQ-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one

1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 45172271) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID45172271
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C29H36FN3O2/c1-22-5-7-23(8-6-22)9-10-27(34)32-13-11-29(12-14-32)20-26(29)28(35)33-17-15-31(16-18-33)21-24-3-2-4-25(30)19-24/h2-8,19,26H,9-18,20-21H2,1H3
InChIKeyKHUDIRJSYTXMFQ-UHFFFAOYSA-N
XLogP4.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45176521
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56903187
(2S)-6-[3-(4-methylphenyl)propanoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42165697
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175164
(2R,3R)-N-(3-fluorophenyl)-5-(3-phenylpropanoyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396709
3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide
CID 97259921

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one (CID 45172271) is 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is KHUDIRJSYTXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-22-5-7-23(8-6-22)9-10-27(34)32-13-11-29(12-14-32)20-26(29)28(35)33-17-15-31(16-18-33)21-24-3-2-4-25(30)19-24/h2-8,19,26H,9-18,20-21H2,1H3.
What are the key properties of 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one?
1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 477.62 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 45172271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).