1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione

C15H16BrFN2O2 — CID 79697938

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C2CC2)N(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C15H16BrFN2O2/c1-8-15(21)19(13(10-2-3-10)14(20)18-8)7-9-4-11(16)6-12(17)5-9/h4-6,8,10,13H,2-3,7H2,1H3,(H,18,20)
InChIKeyQATCBKGQVLRUSK-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione

1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione (PubChem CID 79697938) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
PubChem CID79697938
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C2CC2)N(Cc2cc(F)cc(Br)c2)C1=O
InChIInChI=1S/C15H16BrFN2O2/c1-8-15(21)19(13(10-2-3-10)14(20)18-8)7-9-4-11(16)6-12(17)5-9/h4-6,8,10,13H,2-3,7H2,1H3,(H,18,20)
InChIKeyQATCBKGQVLRUSK-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 79711880
1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 107888774
6-cyclopropyl-1-[(4-iodophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 65490977
6-cyclopropyl-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 102879726
1-[(3,5-difluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 105410252
6-cyclopropyl-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 64875272
6-cyclopropyl-1-ethyl-3-methylpiperazine-2,5-dione
CID 64872906
1-(cyclopentylmethyl)-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 64874680
1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione
CID 79697949
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
CID 104680265
1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 79697963
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
CID 79701979

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione (CID 79697938) is 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione is CC1NC(=O)C(C2CC2)N(Cc2cc(F)cc(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The InChIKey is QATCBKGQVLRUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-8-15(21)19(13(10-2-3-10)14(20)18-8)7-9-4-11(16)6-12(17)5-9/h4-6,8,10,13H,2-3,7H2,1H3,(H,18,20).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione has a molecular weight of 355.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 79697938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).