3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline

C23H27FN4 — CID 67554634

IUPAC3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
SMILESCc1nc2cc(F)ccc2n1CCCN1CCN2c3ccccc3CCC2C1
InChIInChI=1S/C23H27FN4/c1-17-25-21-15-19(24)8-10-23(21)27(17)12-4-11-26-13-14-28-20(16-26)9-7-18-5-2-3-6-22(18)28/h2-3,5-6,8,10,15,20H,4,7,9,11-14,16H2,1H3
InChIKeyCZEVLFNSWVFROW-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.01
Rot. Bonds4

About 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline

3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline (PubChem CID 67554634) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
PubChem CID67554634
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
SMILESCc1nc2cc(F)ccc2n1CCCN1CCN2c3ccccc3CCC2C1
InChIInChI=1S/C23H27FN4/c1-17-25-21-15-19(24)8-10-23(21)27(17)12-4-11-26-13-14-28-20(16-26)9-7-18-5-2-3-6-22(18)28/h2-3,5-6,8,10,15,20H,4,7,9,11-14,16H2,1H3
InChIKeyCZEVLFNSWVFROW-UHFFFAOYSA-N
XLogP4.01
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline?
The IUPAC name of 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline (CID 67554634) is 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline.
What is the SMILES notation for 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline?
The canonical SMILES for 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline is Cc1nc2cc(F)ccc2n1CCCN1CCN2c3ccccc3CCC2C1.
What is the InChIKey of 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline?
The InChIKey is CZEVLFNSWVFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-17-25-21-15-19(24)8-10-23(21)27(17)12-4-11-26-13-14-28-20(16-26)9-7-18-5-2-3-6-22(18)28/h2-3,5-6,8,10,15,20H,4,7,9,11-14,16H2,1H3.
What are the key properties of 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline?
3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline has a molecular weight of 378.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline is sourced from PubChem (CID 67554634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).