2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione

C13H14N2O2 — CID 15075929

IUPAC2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione
SMILESO=C1NC2CCCC(=O)N2Cc2ccccc21
InChIInChI=1S/C13H14N2O2/c16-12-7-3-6-11-14-13(17)10-5-2-1-4-9(10)8-15(11)12/h1-2,4-5,11H,3,6-8H2,(H,14,17)
InChIKeyRYWCRXSOKKVTFI-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.27
Rot. Bonds

About 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione

2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione (PubChem CID 15075929) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione.

Molecular Properties

Compound Name2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione
PubChem CID15075929
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione
SMILESO=C1NC2CCCC(=O)N2Cc2ccccc21
InChIInChI=1S/C13H14N2O2/c16-12-7-3-6-11-14-13(17)10-5-2-1-4-9(10)8-15(11)12/h1-2,4-5,11H,3,6-8H2,(H,14,17)
InChIKeyRYWCRXSOKKVTFI-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione?
The IUPAC name of 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione (CID 15075929) is 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione.
What is the SMILES notation for 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione?
The canonical SMILES for 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione is O=C1NC2CCCC(=O)N2Cc2ccccc21.
What is the InChIKey of 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione?
The InChIKey is RYWCRXSOKKVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-7-3-6-11-14-13(17)10-5-2-1-4-9(10)8-15(11)12/h1-2,4-5,11H,3,6-8H2,(H,14,17).
What are the key properties of 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione?
2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione has a molecular weight of 230.27 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,11-hexahydropyrido[1,2-b][2,4]benzodiazepine-1,6-dione is sourced from PubChem (CID 15075929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).