(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one

C22H22FN3O2 — CID 97128140

IUPAC(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)N1CCNC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22FN3O2/c1-14-17(16-8-5-9-18(23)21(16)25-14)13-20(27)26-11-10-24-22(28)19(26)12-15-6-3-2-4-7-15/h2-9,19,25H,10-13H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyUAVUDJWUDARZGY-LJQANCHMSA-N
MW379.44 g/mol
LogP2.73
Rot. Bonds4

About (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one

(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one (PubChem CID 97128140) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one
PubChem CID97128140
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)N1CCNC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22FN3O2/c1-14-17(16-8-5-9-18(23)21(16)25-14)13-20(27)26-11-10-24-22(28)19(26)12-15-6-3-2-4-7-15/h2-9,19,25H,10-13H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyUAVUDJWUDARZGY-LJQANCHMSA-N
XLogP2.73
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 45232095
(3R)-3-benzyl-4-(2-fluoro-4-methylbenzoyl)piperazin-2-one
CID 29182015
3-benzyl-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 74241317
2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 97155486
4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
CID 70724139
3-benzyl-4-(2-methylfuran-3-carbonyl)piperazin-2-one
CID 45238924
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046
3-benzyl-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazin-2-one
CID 74246405
3-benzyl-4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-2-one
CID 45195008
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one?
The IUPAC name of (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one (CID 97128140) is (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one?
The canonical SMILES for (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one is Cc1[nH]c2c(F)cccc2c1CC(=O)N1CCNC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one?
The InChIKey is UAVUDJWUDARZGY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14-17(16-8-5-9-18(23)21(16)25-14)13-20(27)26-11-10-24-22(28)19(26)12-15-6-3-2-4-7-15/h2-9,19,25H,10-13H2,1H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one?
(3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one has a molecular weight of 379.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-2-one is sourced from PubChem (CID 97128140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).