3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one

C19H19N5O — CID 155933943

IUPAC3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c([C@H](CCc2ccccc2)CN=[N+]=[N-])nc2ccccc21
InChIInChI=1S/C19H19N5O/c1-24-17-10-6-5-9-16(17)22-18(19(24)25)15(13-21-23-20)12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1
InChIKeyDZJHGXNSHFWLLZ-OAHLLOKOSA-N
MW333.39 g/mol
LogP3.96
Rot. Bonds6

About 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one

3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one (PubChem CID 155933943) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one
PubChem CID155933943
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c([C@H](CCc2ccccc2)CN=[N+]=[N-])nc2ccccc21
InChIInChI=1S/C19H19N5O/c1-24-17-10-6-5-9-16(17)22-18(19(24)25)15(13-21-23-20)12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1
InChIKeyDZJHGXNSHFWLLZ-OAHLLOKOSA-N
XLogP3.96
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one (CID 155933943) is 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one is Cn1c(=O)c([C@H](CCc2ccccc2)CN=[N+]=[N-])nc2ccccc21.
What is the InChIKey of 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one?
The InChIKey is DZJHGXNSHFWLLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N5O/c1-24-17-10-6-5-9-16(17)22-18(19(24)25)15(13-21-23-20)12-11-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one?
3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 155933943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).