3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one

C15H17N3O — CID 155562708

IUPAC3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one
SMILESO=c1[nH]c2c(nc1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H17N3O/c19-15-14(10-11-4-2-1-3-5-11)17-12-6-8-16-9-7-13(12)18-15/h1-5,16H,6-10H2,(H,18,19)
InChIKeyNLVDADQMHYEPPZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.05
Rot. Bonds2

About 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one

3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one (PubChem CID 155562708) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one
PubChem CID155562708
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one
SMILESO=c1[nH]c2c(nc1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H17N3O/c19-15-14(10-11-4-2-1-3-5-11)17-12-6-8-16-9-7-13(12)18-15/h1-5,16H,6-10H2,(H,18,19)
InChIKeyNLVDADQMHYEPPZ-UHFFFAOYSA-N
XLogP1.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one?
The IUPAC name of 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one (CID 155562708) is 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one.
What is the SMILES notation for 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one?
The canonical SMILES for 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one is O=c1[nH]c2c(nc1Cc1ccccc1)CCNCC2.
What is the InChIKey of 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one?
The InChIKey is NLVDADQMHYEPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c19-15-14(10-11-4-2-1-3-5-11)17-12-6-8-16-9-7-13(12)18-15/h1-5,16H,6-10H2,(H,18,19).
What are the key properties of 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one?
3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one has a molecular weight of 255.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,5,6,7,8,9-hexahydropyrazino[2,3-d]azepin-2-one is sourced from PubChem (CID 155562708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).