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

C13H19N3O2 — CID 97468906

IUPAC3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one
SMILESCOCCC(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C13H19N3O2/c1-15-7-8-16(12(17)5-9-18-2)10-11-4-3-6-14-13(11)15/h3-4,6H,5,7-10H2,1-2H3
InChIKeyWZKKYCFAICHYRE-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.90
Rot. Bonds3

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

3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one (PubChem CID 97468906) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one
PubChem CID97468906
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one
SMILESCOCCC(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C13H19N3O2/c1-15-7-8-16(12(17)5-9-18-2)10-11-4-3-6-14-13(11)15/h3-4,6H,5,7-10H2,1-2H3
InChIKeyWZKKYCFAICHYRE-UHFFFAOYSA-N
XLogP0.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one (CID 97468906) is 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one is COCCC(=O)N1CCN(C)c2ncccc2C1.
What is the InChIKey of 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one?
The InChIKey is WZKKYCFAICHYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-7-8-16(12(17)5-9-18-2)10-11-4-3-6-14-13(11)15/h3-4,6H,5,7-10H2,1-2H3.
What are the key properties of 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one?
3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one has a molecular weight of 249.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)propan-1-one is sourced from PubChem (CID 97468906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).