2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone

C20H27FN6O — CID 45236654

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnnc1CN1CCCCCC1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN6O/c21-18-7-5-16(6-8-18)17-9-12-26(13-17)20(28)15-27-19(22-23-24-27)14-25-10-3-1-2-4-11-25/h5-8,17H,1-4,9-15H2
InChIKeyOHSHMDISSDPJOA-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.20
Rot. Bonds5

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 45236654) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID45236654
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnnc1CN1CCCCCC1)N1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN6O/c21-18-7-5-16(6-8-18)17-9-12-26(13-17)20(28)15-27-19(22-23-24-27)14-25-10-3-1-2-4-11-25/h5-8,17H,1-4,9-15H2
InChIKeyOHSHMDISSDPJOA-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 42565238
1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 70729161
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
CID 42516187
2-[4-(4-fluorophenyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 16674603
1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
CID 45222283
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938
2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetic acid;hydrochloride
CID 75357903
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 45172808
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
CID 42531125
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]ethanone
CID 45235837

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone (CID 45236654) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone is O=C(Cn1nnnc1CN1CCCCCC1)N1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OHSHMDISSDPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O/c21-18-7-5-16(6-8-18)17-9-12-26(13-17)20(28)15-27-19(22-23-24-27)14-25-10-3-1-2-4-11-25/h5-8,17H,1-4,9-15H2.
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 386.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).