[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone

C23H26FN3O2 — CID 124877093

IUPAC[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
SMILESCC1(C)CN(C(=O)c2ccccc2)C[C@@H]2CN(C(=O)c3ccccc3F)CCN21
InChIInChI=1S/C23H26FN3O2/c1-23(2)16-26(21(28)17-8-4-3-5-9-17)15-18-14-25(12-13-27(18)23)22(29)19-10-6-7-11-20(19)24/h3-11,18H,12-16H2,1-2H3/t18-/m0/s1
InChIKeyRAIUAXDKTNFINP-SFHVURJKSA-N
MW395.48 g/mol
LogP2.89
Rot. Bonds2

About [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone

[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone (PubChem CID 124877093) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
PubChem CID124877093
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
SMILESCC1(C)CN(C(=O)c2ccccc2)C[C@@H]2CN(C(=O)c3ccccc3F)CCN21
InChIInChI=1S/C23H26FN3O2/c1-23(2)16-26(21(28)17-8-4-3-5-9-17)15-18-14-25(12-13-27(18)23)22(29)19-10-6-7-11-20(19)24/h3-11,18H,12-16H2,1-2H3/t18-/m0/s1
InChIKeyRAIUAXDKTNFINP-SFHVURJKSA-N
XLogP2.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone with MolForge

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Related Compounds

(4-chlorophenyl)-[2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]methanone
CID 162800332
1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone
CID 124875265
[8-(2-methoxybenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 162800417
N-cyclohexyl-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
CID 162800428
[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone
CID 124876358
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone
CID 162953535
N-benzyl-8-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 162800380
(4-chlorophenyl)-(8-cyclohexyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)methanone
CID 162980604
(2-fluorophenyl)-spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-ylmethanone
CID 162898293
(2-fluorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418472
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249

Frequently Asked Questions

What is the IUPAC name of [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone?
The IUPAC name of [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone (CID 124877093) is [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone.
What is the SMILES notation for [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone?
The canonical SMILES for [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone is CC1(C)CN(C(=O)c2ccccc2)C[C@@H]2CN(C(=O)c3ccccc3F)CCN21.
What is the InChIKey of [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone?
The InChIKey is RAIUAXDKTNFINP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-23(2)16-26(21(28)17-8-4-3-5-9-17)15-18-14-25(12-13-27(18)23)22(29)19-10-6-7-11-20(19)24/h3-11,18H,12-16H2,1-2H3/t18-/m0/s1.
What are the key properties of [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone?
[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone has a molecular weight of 395.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone is sourced from PubChem (CID 124877093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).