10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

C19H29FN2 — CID 46853897

IUPAC10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCCCCCCCN1CCN2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C19H29FN2/c1-2-3-4-5-6-10-21-12-13-22-11-9-16-7-8-17(20)14-18(16)19(22)15-21/h7-8,14,19H,2-6,9-13,15H2,1H3
InChIKeyTVSPVSWXPWEVDR-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.01
Rot. Bonds6

About 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 46853897) has the molecular formula C19H29FN2 and a molecular weight of 304.45 g/mol. Its IUPAC name is 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID46853897
Molecular FormulaC19H29FN2
Molecular Weight304.45 g/mol
Exact Mass304.23
IUPAC Name10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCCCCCCCN1CCN2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C19H29FN2/c1-2-3-4-5-6-10-21-12-13-22-11-9-16-7-8-17(20)14-18(16)19(22)15-21/h7-8,14,19H,2-6,9-13,15H2,1H3
InChIKeyTVSPVSWXPWEVDR-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 46853897) is 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is CCCCCCCN1CCN2CCc3ccc(F)cc3C2C1.
What is the InChIKey of 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is TVSPVSWXPWEVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2/c1-2-3-4-5-6-10-21-12-13-22-11-9-16-7-8-17(20)14-18(16)19(22)15-21/h7-8,14,19H,2-6,9-13,15H2,1H3.
What are the key properties of 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 304.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-heptyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 46853897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).