2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C15H13ClN6O — CID 118614662

IUPAC2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILES[N-]=[N+]=NCC1C(=O)Nc2cnc(Cl)cc2N1Cc1ccccc1
InChIInChI=1S/C15H13ClN6O/c16-14-6-12-11(7-18-14)20-15(23)13(8-19-21-17)22(12)9-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,20,23)
InChIKeyMJMXFHGRUNRFHB-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.37
Rot. Bonds4

About 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one

2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 118614662) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID118614662
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILES[N-]=[N+]=NCC1C(=O)Nc2cnc(Cl)cc2N1Cc1ccccc1
InChIInChI=1S/C15H13ClN6O/c16-14-6-12-11(7-18-14)20-15(23)13(8-19-21-17)22(12)9-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,20,23)
InChIKeyMJMXFHGRUNRFHB-UHFFFAOYSA-N
XLogP3.37
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 118614662) is 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one is [N-]=[N+]=NCC1C(=O)Nc2cnc(Cl)cc2N1Cc1ccccc1.
What is the InChIKey of 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is MJMXFHGRUNRFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c16-14-6-12-11(7-18-14)20-15(23)13(8-19-21-17)22(12)9-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,20,23).
What are the key properties of 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 328.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1-benzyl-7-chloro-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 118614662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).