5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one

C18H16N4O4 — CID 15813590

IUPAC5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(-c2ccc(N3CC(CN=[N+]=[N-])OC3=O)cc2)ccc1=O
InChIInChI=1S/C18H16N4O4/c1-25-17-9-5-13(4-8-16(17)23)12-2-6-14(7-3-12)22-11-15(10-20-21-19)26-18(22)24/h2-9,15H,10-11H2,1H3
InChIKeyWEXWLXRNMGZZPS-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.36
Rot. Bonds5

About 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one

5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 15813590) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID15813590
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(-c2ccc(N3CC(CN=[N+]=[N-])OC3=O)cc2)ccc1=O
InChIInChI=1S/C18H16N4O4/c1-25-17-9-5-13(4-8-16(17)23)12-2-6-14(7-3-12)22-11-15(10-20-21-19)26-18(22)24/h2-9,15H,10-11H2,1H3
InChIKeyWEXWLXRNMGZZPS-UHFFFAOYSA-N
XLogP3.36
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Related Compounds

5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
5-(azidomethyl)-3-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 14011248
(5R)-5-(azidomethyl)-3-[4-[4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methoxyphenyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one
CID 10027664
(5R)-5-(azidomethyl)-3-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 86604589
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
5-(iodomethyl)-3-[4-(2-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 142644057
(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 86591695
2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555420
5-(azidomethyl)-3-(6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-3-yl)-1,3-oxazolidin-2-one
CID 72636944
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 15813590) is 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one is COc1ccc(-c2ccc(N3CC(CN=[N+]=[N-])OC3=O)cc2)ccc1=O.
What is the InChIKey of 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is WEXWLXRNMGZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-25-17-9-5-13(4-8-16(17)23)12-2-6-14(7-3-12)22-11-15(10-20-21-19)26-18(22)24/h2-9,15H,10-11H2,1H3.
What are the key properties of 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one?
5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 352.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15813590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).