(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one

C9H11N3O — CID 59277595

IUPAC(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one
SMILESC[C@@H]1Nc2ncccc2CNC1=O
InChIInChI=1S/C9H11N3O/c1-6-9(13)11-5-7-3-2-4-10-8(7)12-6/h2-4,6H,5H2,1H3,(H,10,12)(H,11,13)/t6-/m0/s1
InChIKeyUAQVSUDYBXYKSX-LURJTMIESA-N
MW177.21 g/mol
LogP0.51
Rot. Bonds

About (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one

(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one (PubChem CID 59277595) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one
PubChem CID59277595
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one
SMILESC[C@@H]1Nc2ncccc2CNC1=O
InChIInChI=1S/C9H11N3O/c1-6-9(13)11-5-7-3-2-4-10-8(7)12-6/h2-4,6H,5H2,1H3,(H,10,12)(H,11,13)/t6-/m0/s1
InChIKeyUAQVSUDYBXYKSX-LURJTMIESA-N
XLogP0.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one?
The IUPAC name of (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one (CID 59277595) is (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one.
What is the SMILES notation for (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one?
The canonical SMILES for (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one is C[C@@H]1Nc2ncccc2CNC1=O.
What is the InChIKey of (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one?
The InChIKey is UAQVSUDYBXYKSX-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O/c1-6-9(13)11-5-7-3-2-4-10-8(7)12-6/h2-4,6H,5H2,1H3,(H,10,12)(H,11,13)/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one?
(2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one has a molecular weight of 177.21 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-3-one is sourced from PubChem (CID 59277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).