9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one

C19H22N4O — CID 66770200

IUPAC9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one
SMILESNc1ccc2c(c1)C(=O)NCC1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C19H22N4O/c20-15-6-7-18-17(10-15)19(24)21-11-16-13-22(8-9-23(16)18)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13,20H2,(H,21,24)
InChIKeyFPPNFKQIPVSEEI-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.70
Rot. Bonds2

About 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one

9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one (PubChem CID 66770200) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one
PubChem CID66770200
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one
SMILESNc1ccc2c(c1)C(=O)NCC1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C19H22N4O/c20-15-6-7-18-17(10-15)19(24)21-11-16-13-22(8-9-23(16)18)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13,20H2,(H,21,24)
InChIKeyFPPNFKQIPVSEEI-UHFFFAOYSA-N
XLogP1.70
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one?
The IUPAC name of 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one (CID 66770200) is 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one is Nc1ccc2c(c1)C(=O)NCC1CN(Cc3ccccc3)CCN21.
What is the InChIKey of 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one?
The InChIKey is FPPNFKQIPVSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c20-15-6-7-18-17(10-15)19(24)21-11-16-13-22(8-9-23(16)18)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13,20H2,(H,21,24).
What are the key properties of 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one?
9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one has a molecular weight of 322.41 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,4]benzodiazepin-7-one is sourced from PubChem (CID 66770200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).