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

C23H25ClFN3O2 — CID 124876358

IUPAC[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN21
InChIInChI=1S/C23H25ClFN3O2/c1-23(2)15-27(22(30)16-3-7-18(24)8-4-16)14-20-13-26(11-12-28(20)23)21(29)17-5-9-19(25)10-6-17/h3-10,20H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyMVZWXCDQYUCKIO-FQEVSTJZSA-N
MW429.92 g/mol
LogP3.54
Rot. Bonds2

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

[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone (PubChem CID 124876358) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone
PubChem CID124876358
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN21
InChIInChI=1S/C23H25ClFN3O2/c1-23(2)15-27(22(30)16-3-7-18(24)8-4-16)14-20-13-26(11-12-28(20)23)21(29)17-5-9-19(25)10-6-17/h3-10,20H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyMVZWXCDQYUCKIO-FQEVSTJZSA-N
XLogP3.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone 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
(4-chlorophenyl)-(8-cyclohexyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)methanone
CID 162980604
[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 124877093
N-benzyl-8-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 162800380
[8-(2-methoxybenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 162800417
1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
CID 125418288
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
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
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489

Frequently Asked Questions

What is the IUPAC name of [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(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) is [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone is CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CCN21.
What is the InChIKey of [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone?
The InChIKey is MVZWXCDQYUCKIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-23(2)15-27(22(30)16-3-7-18(24)8-4-16)14-20-13-26(11-12-28(20)23)21(29)17-5-9-19(25)10-6-17/h3-10,20H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone?
[(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone has a molecular weight of 429.92 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-2-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 124876358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).