N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

C22H22FN3O4 — CID 46103775

About N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (PubChem CID 46103775) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 46103775
• Molecular Formula: C22H22FN3O4
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.16
• IUPAC Name: N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
• SMILES: CC1CN2C(=O)CN(C(=O)Nc3cc(F)cc4c3OCOC4)CC2c2ccccc21
• InChI: InChI=1S/C22H22FN3O4/c1-13-8-26-19(17-5-3-2-4-16(13)17)9-25(10-20(26)27)22(28)24-18-7-15(23)6-14-11-29-12-30-21(14)18/h2-7,13,19H,8-12H2,1H3,(H,24,28)
• InChIKey: JHRCJLVXXTVFBR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (CID 46103775) is N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is CC1CN2C(=O)CN(C(=O)Nc3cc(F)cc4c3OCOC4)CC2c2ccccc21.

What is the InChIKey of N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is JHRCJLVXXTVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-8-26-19(17-5-3-2-4-16(13)17)9-25(10-20(26)27)22(28)24-18-7-15(23)6-14-11-29-12-30-21(14)18/h2-7,13,19H,8-12H2,1H3,(H,24,28).

What are the key properties of N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?

N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 46103775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).