1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one

C8H9N3O — CID 90950304

IUPAC1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1N=CCC2C=CC=NC2N1
InChIInChI=1S/C8H9N3O/c12-8-10-5-3-6-2-1-4-9-7(6)11-8/h1-2,4-7H,3H2,(H,11,12)
InChIKeyODJOSJHLGZFUCJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.75
Rot. Bonds

About 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one

1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one (PubChem CID 90950304) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one.

Molecular Properties

Compound Name1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
PubChem CID90950304
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1N=CCC2C=CC=NC2N1
InChIInChI=1S/C8H9N3O/c12-8-10-5-3-6-2-1-4-9-7(6)11-8/h1-2,4-7H,3H2,(H,11,12)
InChIKeyODJOSJHLGZFUCJ-UHFFFAOYSA-N
XLogP0.75
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The IUPAC name of 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one (CID 90950304) is 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one.
What is the SMILES notation for 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The canonical SMILES for 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one is O=C1N=CCC2C=CC=NC2N1.
What is the InChIKey of 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The InChIKey is ODJOSJHLGZFUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c12-8-10-5-3-6-2-1-4-9-7(6)11-8/h1-2,4-7H,3H2,(H,11,12).
What are the key properties of 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one has a molecular weight of 163.18 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5a,9a-tetrahydropyrido[2,3-d][1,3]diazepin-2-one is sourced from PubChem (CID 90950304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).