(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one

C17H15BrN8O2 — CID 129237916

IUPAC(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one
SMILES[N-]=[N+]=NCOc1ccc(CN2c3cc(Br)ccc3NC(=O)[C@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C17H15BrN8O2/c18-12-3-6-14-15(7-12)26(16(8-21-24-19)17(27)23-14)9-11-1-4-13(5-2-11)28-10-22-25-20/h1-7,16H,8-10H2,(H,23,27)/t16-/m1/s1
InChIKeyURDLYOHIHFHQRS-MRXNPFEDSA-N
MW443.27 g/mol
LogP4.73
Rot. Bonds7

About (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one

(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one (PubChem CID 129237916) has the molecular formula C17H15BrN8O2 and a molecular weight of 443.27 g/mol. Its IUPAC name is (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one
PubChem CID129237916
Molecular FormulaC17H15BrN8O2
Molecular Weight443.27 g/mol
Exact Mass442.05
IUPAC Name(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one
SMILES[N-]=[N+]=NCOc1ccc(CN2c3cc(Br)ccc3NC(=O)[C@H]2CN=[N+]=[N-])cc1
InChIInChI=1S/C17H15BrN8O2/c18-12-3-6-14-15(7-12)26(16(8-21-24-19)17(27)23-14)9-11-1-4-13(5-2-11)28-10-22-25-20/h1-7,16H,8-10H2,(H,23,27)/t16-/m1/s1
InChIKeyURDLYOHIHFHQRS-MRXNPFEDSA-N
XLogP4.73
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one (CID 129237916) is (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one is [N-]=[N+]=NCOc1ccc(CN2c3cc(Br)ccc3NC(=O)[C@H]2CN=[N+]=[N-])cc1.
What is the InChIKey of (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one?
The InChIKey is URDLYOHIHFHQRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15BrN8O2/c18-12-3-6-14-15(7-12)26(16(8-21-24-19)17(27)23-14)9-11-1-4-13(5-2-11)28-10-22-25-20/h1-7,16H,8-10H2,(H,23,27)/t16-/m1/s1.
What are the key properties of (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one?
(3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one has a molecular weight of 443.27 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(azidomethoxy)phenyl]methyl]-3-(azidomethyl)-6-bromo-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 129237916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).