(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone

C23H25N5O — CID 67001619

IUPAC(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C23H25N5O/c29-23(20-12-24-25-13-20)27-15-19-8-4-5-9-22(19)28-11-10-26(16-21(28)17-27)14-18-6-2-1-3-7-18/h1-9,12-13,21H,10-11,14-17H2,(H,24,25)
InChIKeyLFNOMNDIVWYABN-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.76
Rot. Bonds3

About (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone

(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone (PubChem CID 67001619) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
PubChem CID67001619
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C23H25N5O/c29-23(20-12-24-25-13-20)27-15-19-8-4-5-9-22(19)28-11-10-26(16-21(28)17-27)14-18-6-2-1-3-7-18/h1-9,12-13,21H,10-11,14-17H2,(H,24,25)
InChIKeyLFNOMNDIVWYABN-UHFFFAOYSA-N
XLogP2.76
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone with MolForge

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Related Compounds

(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
CID 67001185
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54671056
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 74246636

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone?
The IUPAC name of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone (CID 67001619) is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone?
The InChIKey is LFNOMNDIVWYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-23(20-12-24-25-13-20)27-15-19-8-4-5-9-22(19)28-11-10-26(16-21(28)17-27)14-18-6-2-1-3-7-18/h1-9,12-13,21H,10-11,14-17H2,(H,24,25).
What are the key properties of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone?
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone has a molecular weight of 387.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 67001619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).