(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one

C20H21BrN2O4 — CID 93322610

IUPAC(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-13-19(24)23(16-8-9-17(26-2)18(12-16)27-3)11-10-22(13)20(25)14-4-6-15(21)7-5-14/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyLFDQGXSXJKZMHS-ZDUSSCGKSA-N
MW433.30 g/mol
LogP3.34
Rot. Bonds4

About (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one

(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 93322610) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID93322610
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-13-19(24)23(16-8-9-17(26-2)18(12-16)27-3)11-10-22(13)20(25)14-4-6-15(21)7-5-14/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyLFDQGXSXJKZMHS-ZDUSSCGKSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
(3R)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 93292424
1-(3,4-dimethoxyphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 24719545
(3R)-4-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322613
(3S)-1-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93322323
(3R)-4-(4-bromobenzoyl)-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93322933
4-(cyclopropanecarbonyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 24715846
1-(4-bromophenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 71954781
4-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
CID 24716696
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036020
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one (CID 93322610) is (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one is COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](C)C2=O)cc1OC.
What is the InChIKey of (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is LFDQGXSXJKZMHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-19(24)23(16-8-9-17(26-2)18(12-16)27-3)11-10-22(13)20(25)14-4-6-15(21)7-5-14/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one?
(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 433.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).