2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone

C12H17N3O2 — CID 97383559

IUPAC2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone
SMILESCOCC(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C12H17N3O2/c1-14-6-7-15(11(16)9-17-2)8-10-4-3-5-13-12(10)14/h3-5H,6-9H2,1-2H3
InChIKeyVSAQCJOVNJMZQR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.51
Rot. Bonds2

About 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone

2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone (PubChem CID 97383559) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone
PubChem CID97383559
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone
SMILESCOCC(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C12H17N3O2/c1-14-6-7-15(11(16)9-17-2)8-10-4-3-5-13-12(10)14/h3-5H,6-9H2,1-2H3
InChIKeyVSAQCJOVNJMZQR-UHFFFAOYSA-N
XLogP0.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone?
The IUPAC name of 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone (CID 97383559) is 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone is COCC(=O)N1CCN(C)c2ncccc2C1.
What is the InChIKey of 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone?
The InChIKey is VSAQCJOVNJMZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-6-7-15(11(16)9-17-2)8-10-4-3-5-13-12(10)14/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone?
2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone has a molecular weight of 235.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)ethanone is sourced from PubChem (CID 97383559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).