(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C19H25N3O4 — CID 124520392

IUPAC(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCC(=O)N1C[C@H](C(=O)O)CN2CCN(C(=O)c3ccccc3C)C[C@H]2C1
InChIInChI=1S/C19H25N3O4/c1-13-5-3-4-6-17(13)18(24)21-8-7-20-9-15(19(25)26)10-22(14(2)23)12-16(20)11-21/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyPQVLVTROGFZRPJ-CVEARBPZSA-N
MW359.43 g/mol
LogP0.68
Rot. Bonds2

About (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 124520392) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID124520392
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCC(=O)N1C[C@H](C(=O)O)CN2CCN(C(=O)c3ccccc3C)C[C@H]2C1
InChIInChI=1S/C19H25N3O4/c1-13-5-3-4-6-17(13)18(24)21-8-7-20-9-15(19(25)26)10-22(14(2)23)12-16(20)11-21/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyPQVLVTROGFZRPJ-CVEARBPZSA-N
XLogP0.68
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Related Compounds

1-[4-(2-methylbenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 110109594
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[4-(9H-fluoren-9-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 118725821
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
CID 131680325
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid
CID 138379726

Frequently Asked Questions

What is the IUPAC name of (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 124520392) is (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is CC(=O)N1C[C@H](C(=O)O)CN2CCN(C(=O)c3ccccc3C)C[C@H]2C1.
What is the InChIKey of (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is PQVLVTROGFZRPJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-5-3-4-6-17(13)18(24)21-8-7-20-9-15(19(25)26)10-22(14(2)23)12-16(20)11-21/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 124520392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).