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

C24H28FN3O2 — CID 124875265

IUPAC1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone
SMILESCC1(C)CN(C(=O)c2ccccc2F)C[C@@H]2CN(C(=O)Cc3ccccc3)CCN21
InChIInChI=1S/C24H28FN3O2/c1-24(2)17-27(23(30)20-10-6-7-11-21(20)25)16-19-15-26(12-13-28(19)24)22(29)14-18-8-4-3-5-9-18/h3-11,19H,12-17H2,1-2H3/t19-/m0/s1
InChIKeyGPHDXWDZYJNWNQ-IBGZPJMESA-N
MW409.51 g/mol
LogP2.82
Rot. Bonds3

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

1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone (PubChem CID 124875265) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone
PubChem CID124875265
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone
SMILESCC1(C)CN(C(=O)c2ccccc2F)C[C@@H]2CN(C(=O)Cc3ccccc3)CCN21
InChIInChI=1S/C24H28FN3O2/c1-24(2)17-27(23(30)20-10-6-7-11-21(20)25)16-19-15-26(12-13-28(19)24)22(29)14-18-8-4-3-5-9-18/h3-11,19H,12-17H2,1-2H3/t19-/m0/s1
InChIKeyGPHDXWDZYJNWNQ-IBGZPJMESA-N
XLogP2.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 124877093
2-phenyl-1-(6,6,8-trimethyl-1,3,4,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)ethanone
CID 162838744
(4-chlorophenyl)-[2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]methanone
CID 162800332
N-cyclohexyl-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
CID 162800428
[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
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
(2-fluorophenyl)-spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-ylmethanone
CID 162898293
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone?
The IUPAC name of 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) is 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone?
The canonical SMILES for 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone is CC1(C)CN(C(=O)c2ccccc2F)C[C@@H]2CN(C(=O)Cc3ccccc3)CCN21.
What is the InChIKey of 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone?
The InChIKey is GPHDXWDZYJNWNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-24(2)17-27(23(30)20-10-6-7-11-21(20)25)16-19-15-26(12-13-28(19)24)22(29)14-18-8-4-3-5-9-18/h3-11,19H,12-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone?
1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone has a molecular weight of 409.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone is sourced from PubChem (CID 124875265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).