3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one

C21H19FN2O3 — CID 175651883

IUPAC3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
SMILESO=C(c1cc2cc(F)ccc2c(=O)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19FN2O3/c22-17-6-7-18-16(12-17)13-19(27-21(18)26)20(25)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeySBPHTRIVYFMTIE-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.89
Rot. Bonds3

About 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one

3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one (PubChem CID 175651883) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
PubChem CID175651883
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
SMILESO=C(c1cc2cc(F)ccc2c(=O)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19FN2O3/c22-17-6-7-18-16(12-17)13-19(27-21(18)26)20(25)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeySBPHTRIVYFMTIE-UHFFFAOYSA-N
XLogP2.89
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
CID 175651551
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CID 18157490
(4-benzylpiperazin-1-yl)-(4-methylfuro[3,2-c]quinolin-2-yl)methanone
CID 20868547
2-(4-benzylpiperazine-1-carbonyl)thieno[3,2-c]chromen-4-one
CID 15991979
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 108949367
(5-fluoro-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 129197806
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one (CID 175651883) is 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one is O=C(c1cc2cc(F)ccc2c(=O)o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one?
The InChIKey is SBPHTRIVYFMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-17-6-7-18-16(12-17)13-19(27-21(18)26)20(25)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one?
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one has a molecular weight of 366.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one is sourced from PubChem (CID 175651883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).