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

C13H17N3O — CID 79293397

IUPAC4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCc1ccnc2c1NC(=O)C1CCCCC1N2
InChIInChI=1S/C13H17N3O/c1-8-6-7-14-12-11(8)16-13(17)9-4-2-3-5-10(9)15-12/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBHVDDXJXVOCLR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.31
Rot. Bonds

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

4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 79293397) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID79293397
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCc1ccnc2c1NC(=O)C1CCCCC1N2
InChIInChI=1S/C13H17N3O/c1-8-6-7-14-12-11(8)16-13(17)9-4-2-3-5-10(9)15-12/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBHVDDXJXVOCLR-UHFFFAOYSA-N
XLogP2.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one (CID 79293397) is 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one is Cc1ccnc2c1NC(=O)C1CCCCC1N2.
What is the InChIKey of 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is VBHVDDXJXVOCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-6-7-14-12-11(8)16-13(17)9-4-2-3-5-10(9)15-12/h6-7,9-10H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one?
4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 231.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 79293397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).