6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one

C8H7Cl2N3O — CID 88759960

IUPAC6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCNc2nc(Cl)cc(Cl)c21
InChIInChI=1S/C8H7Cl2N3O/c9-4-3-5(10)13-7-6(4)8(14)12-2-1-11-7/h3H,1-2H2,(H,11,13)(H,12,14)
InChIKeyLYPWPVOWSSWXDI-UHFFFAOYSA-N
MW232.07 g/mol
LogP1.54
Rot. Bonds

About 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one

6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 88759960) has the molecular formula C8H7Cl2N3O and a molecular weight of 232.07 g/mol. Its IUPAC name is 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID88759960
Molecular FormulaC8H7Cl2N3O
Molecular Weight232.07 g/mol
Exact Mass231.00
IUPAC Name6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCNc2nc(Cl)cc(Cl)c21
InChIInChI=1S/C8H7Cl2N3O/c9-4-3-5(10)13-7-6(4)8(14)12-2-1-11-7/h3H,1-2H2,(H,11,13)(H,12,14)
InChIKeyLYPWPVOWSSWXDI-UHFFFAOYSA-N
XLogP1.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one (CID 88759960) is 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one is O=C1NCCNc2nc(Cl)cc(Cl)c21.
What is the InChIKey of 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is LYPWPVOWSSWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3O/c9-4-3-5(10)13-7-6(4)8(14)12-2-1-11-7/h3H,1-2H2,(H,11,13)(H,12,14).
What are the key properties of 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one?
6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 232.07 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,2,3,4-tetrahydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 88759960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).