1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

C13H14N2O2 — CID 141389916

IUPAC1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
SMILESO=C1CC2=C3C=CC=CC3CCN2C(=O)CN1
InChIInChI=1S/C13H14N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-4,9H,5-8H2,(H,14,16)
InChIKeyANUFAXOVMHVKOA-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.73
Rot. Bonds

About 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (PubChem CID 141389916) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.

Molecular Properties

Compound Name1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
PubChem CID141389916
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
SMILESO=C1CC2=C3C=CC=CC3CCN2C(=O)CN1
InChIInChI=1S/C13H14N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-4,9H,5-8H2,(H,14,16)
InChIKeyANUFAXOVMHVKOA-UHFFFAOYSA-N
XLogP0.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The IUPAC name of 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (CID 141389916) is 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.
What is the SMILES notation for 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The canonical SMILES for 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is O=C1CC2=C3C=CC=CC3CCN2C(=O)CN1.
What is the InChIKey of 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The InChIKey is ANUFAXOVMHVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-4,9H,5-8H2,(H,14,16).
What are the key properties of 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione has a molecular weight of 230.27 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7,8,8a-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is sourced from PubChem (CID 141389916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).