6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one

C13H15N3O — CID 23242647

IUPAC6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one
SMILESCC1Nc2ncccc2NC2=C1C(=O)CCC2
InChIInChI=1S/C13H15N3O/c1-8-12-9(4-2-6-11(12)17)16-10-5-3-7-14-13(10)15-8/h3,5,7-8,16H,2,4,6H2,1H3,(H,14,15)
InChIKeyDWRCIZCQZUJOTJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.31
Rot. Bonds

About 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one

6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one (PubChem CID 23242647) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one
PubChem CID23242647
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one
SMILESCC1Nc2ncccc2NC2=C1C(=O)CCC2
InChIInChI=1S/C13H15N3O/c1-8-12-9(4-2-6-11(12)17)16-10-5-3-7-14-13(10)15-8/h3,5,7-8,16H,2,4,6H2,1H3,(H,14,15)
InChIKeyDWRCIZCQZUJOTJ-UHFFFAOYSA-N
XLogP2.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one (CID 23242647) is 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one is CC1Nc2ncccc2NC2=C1C(=O)CCC2.
What is the InChIKey of 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one?
The InChIKey is DWRCIZCQZUJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-12-9(4-2-6-11(12)17)16-10-5-3-7-14-13(10)15-8/h3,5,7-8,16H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one?
6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one has a molecular weight of 229.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6,8,9,10,11-hexahydropyrido[3,2-b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 23242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).