3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone

C14H16BrClN2O — CID 81005040

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCN2CCCC2C1
InChIInChI=1S/C14H16BrClN2O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9H2
InChIKeyJQFSLMYOJKZUIP-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.02
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone (PubChem CID 81005040) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
PubChem CID81005040
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCN2CCCC2C1
InChIInChI=1S/C14H16BrClN2O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9H2
InChIKeyJQFSLMYOJKZUIP-UHFFFAOYSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
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CID 103736039
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
1-(4-bromo-3-chlorobenzoyl)piperidine-3-carboxamide
CID 80961813
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone (CID 81005040) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone is O=C(c1ccc(Br)c(Cl)c1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone?
The InChIKey is JQFSLMYOJKZUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-12-4-3-10(8-13(12)16)14(19)18-7-6-17-5-1-2-11(17)9-18/h3-4,8,11H,1-2,5-7,9H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone has a molecular weight of 343.65 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone is sourced from PubChem (CID 81005040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).