2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C16H22BrFN2 — CID 78992575

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CN2CCCCC2CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c1-12-9-19-7-3-2-4-14(19)11-20(12)10-13-5-6-16(18)15(17)8-13/h5-6,8,12,14H,2-4,7,9-11H2,1H3
InChIKeyPVLCAFOPDZTGKU-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.65
Rot. Bonds2

About 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 78992575) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID78992575
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CN2CCCCC2CN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c1-12-9-19-7-3-2-4-14(19)11-20(12)10-13-5-6-16(18)15(17)8-13/h5-6,8,12,14H,2-4,7,9-11H2,1H3
InChIKeyPVLCAFOPDZTGKU-UHFFFAOYSA-N
XLogP3.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
CID 107740382
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
[3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79924895
(3R,8aR)-2-[(2,5-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603779
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methanamine
CID 79930626
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
(3S)-2-[(2,6-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211191
(3R,8aS)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603783

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 78992575) is 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC1CN2CCCCC2CN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is PVLCAFOPDZTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c1-12-9-19-7-3-2-4-14(19)11-20(12)10-13-5-6-16(18)15(17)8-13/h5-6,8,12,14H,2-4,7,9-11H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 341.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 78992575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).