3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one

C20H21FN2O2 — CID 175498630

IUPAC3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one
SMILESCc1ccc(F)cc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C20H21FN2O2/c1-13-2-3-15(21)10-14(13)11-19-17-5-4-16(12-18(17)20(24)25-19)23-8-6-22-7-9-23/h2-5,10,12,19,22H,6-9,11H2,1H3
InChIKeySFGNWJCDDCSDCH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.00
Rot. Bonds3

About 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one

3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one (PubChem CID 175498630) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one
PubChem CID175498630
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one
SMILESCc1ccc(F)cc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C20H21FN2O2/c1-13-2-3-15(21)10-14(13)11-19-17-5-4-16(12-18(17)20(24)25-19)23-8-6-22-7-9-23/h2-5,10,12,19,22H,6-9,11H2,1H3
InChIKeySFGNWJCDDCSDCH-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Crystal Violet lactone
CID 73773
N-(3-fluorophenyl)-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
CID 808394
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
2,4-difluoro-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 2810951
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclohexanecarboxamide
CID 653171
2-(Methylamino)-4-(2-{4-[2-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)benzonitrile
CID 56970863
Ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
3-[(3-fluoro-4-methylphenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168271874
3-[(3,4-difluorophenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168274882
N-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-4-trifluoromethyl-benzamide
CID 599450
ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
CID 649628
(E)-3-(3-fluorophenyl)-N-(1-oxo-3H-2-benzofuran-5-yl)prop-2-enamide
CID 56835082

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one (CID 175498630) is 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one is Cc1ccc(F)cc1CC1OC(=O)c2cc(N3CCNCC3)ccc21.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one?
The InChIKey is SFGNWJCDDCSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-2-3-15(21)10-14(13)11-19-17-5-4-16(12-18(17)20(24)25-19)23-8-6-22-7-9-23/h2-5,10,12,19,22H,6-9,11H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one?
3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one has a molecular weight of 340.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methyl]-6-piperazin-1-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 175498630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).