1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C20H28FN7O2 — CID 24817149

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H28FN7O2/c21-17-4-1-2-5-18(17)26-8-10-27(11-9-26)20(29)6-3-7-28-19(22-23-24-28)16-25-12-14-30-15-13-25/h1-2,4-5H,3,6-16H2
InChIKeyXZQKAULPRTUMRU-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.77
Rot. Bonds7

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 24817149) has the molecular formula C20H28FN7O2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID24817149
Molecular FormulaC20H28FN7O2
Molecular Weight417.49 g/mol
Exact Mass417.23
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H28FN7O2/c21-17-4-1-2-5-18(17)26-8-10-27(11-9-26)20(29)6-3-7-28-19(22-23-24-28)16-25-12-14-30-15-13-25/h1-2,4-5H,3,6-16H2
InChIKeyXZQKAULPRTUMRU-UHFFFAOYSA-N
XLogP0.77
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[4-(4-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24791052
1-[3-[4-(2-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24817086
1-(2-fluorophenyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine
CID 25276816
2-ethoxy-1-(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)ethanone
CID 30937011
4-morpholin-4-yl-N-propan-2-yl-N-[(1-propyltetrazol-5-yl)methyl]aniline
CID 72148772
ethyl 4-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxylate
CID 30858080
4-[(1-{2-[4-(4-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 25275529
5-(1-Butyltetrazol-5-yl)-5-methyl-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 53300769
1-(2-Fluorophenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]ethyl]piperazine
CID 3193617
1-(2-Fluorophenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine
CID 3209204
1-(2-Fluorophenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 3209217
1-(4-Fluorophenyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 3209218

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 24817149) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCOCC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is XZQKAULPRTUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O2/c21-17-4-1-2-5-18(17)26-8-10-27(11-9-26)20(29)6-3-7-28-19(22-23-24-28)16-25-12-14-30-15-13-25/h1-2,4-5H,3,6-16H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 417.49 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 24817149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).