(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

C21H22N2O3 — CID 42461213

IUPAC(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C(=O)CN(C(=O)[C@H]2Cc3ccccc3O2)C[C@@H]1C
InChIInChI=1S/C21H22N2O3/c1-14-7-3-5-9-17(14)23-15(2)12-22(13-20(23)24)21(25)19-11-16-8-4-6-10-18(16)26-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyWFJHWSMIRBTMPP-HNAYVOBHSA-N
MW350.42 g/mol
LogP2.56
Rot. Bonds2

About (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one (PubChem CID 42461213) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
PubChem CID42461213
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C(=O)CN(C(=O)[C@H]2Cc3ccccc3O2)C[C@@H]1C
InChIInChI=1S/C21H22N2O3/c1-14-7-3-5-9-17(14)23-15(2)12-22(13-20(23)24)21(25)19-11-16-8-4-6-10-18(16)26-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyWFJHWSMIRBTMPP-HNAYVOBHSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one (CID 42461213) is (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1C(=O)CN(C(=O)[C@H]2Cc3ccccc3O2)C[C@@H]1C.
What is the InChIKey of (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is WFJHWSMIRBTMPP-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-7-3-5-9-17(14)23-15(2)12-22(13-20(23)24)21(25)19-11-16-8-4-6-10-18(16)26-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 42461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).