(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one

C24H21BrN2O3 — CID 93290677

IUPAC(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)CCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H21BrN2O3/c1-17-23(28)27(15-14-26(17)24(29)18-6-5-7-19(25)16-18)20-10-12-22(13-11-20)30-21-8-3-2-4-9-21/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyAIEYUVHVZOJFFD-KRWDZBQOSA-N
MW465.35 g/mol
LogP5.12
Rot. Bonds4

About (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one

(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one (PubChem CID 93290677) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
PubChem CID93290677
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)CCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H21BrN2O3/c1-17-23(28)27(15-14-26(17)24(29)18-6-5-7-19(25)16-18)20-10-12-22(13-11-20)30-21-8-3-2-4-9-21/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyAIEYUVHVZOJFFD-KRWDZBQOSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
4-(2,6-dimethoxybenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
CID 42847339
(3S)-3-methyl-1-(4-phenoxyphenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292450
1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
CID 46155649
(3R)-4-(3-bromobenzoyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322783
1-(4-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 42847321
1-(4-ethylphenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036089
4-(3-chlorobenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 42847320
(3S)-4-(3-bromobenzoyl)-1-(2-ethoxyphenyl)-3-methylpiperazin-2-one
CID 93114358
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215
1-(3-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 24715974
(3S)-1-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93322323

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one?
The IUPAC name of (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one (CID 93290677) is (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one is C[C@H]1C(=O)N(c2ccc(Oc3ccccc3)cc2)CCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one?
The InChIKey is AIEYUVHVZOJFFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-17-23(28)27(15-14-26(17)24(29)18-6-5-7-19(25)16-18)20-10-12-22(13-11-20)30-21-8-3-2-4-9-21/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one?
(3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one has a molecular weight of 465.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromobenzoyl)-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one is sourced from PubChem (CID 93290677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).