1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

C20H14N3O4+ — CID 72725655

IUPAC1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1
InChIKeyPZJWKCKISGJZFR-UHFFFAOYSA-O
MW360.35 g/mol
LogP2.59
Rot. Bonds2

About 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (PubChem CID 72725655) has the molecular formula C20H14N3O4+ and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
PubChem CID72725655
Molecular FormulaC20H14N3O4+
Molecular Weight360.35 g/mol
Exact Mass360.10
IUPAC Name1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1
InChIKeyPZJWKCKISGJZFR-UHFFFAOYSA-O
XLogP2.59
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 102487535
1-(2-chloroquinolin-3-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 46197850
4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 92764099
(1S)-1-phenyl-2,4-dihydro-1H-benzo[f]quinazolin-3-one
CID 6936217
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
CID 132545903
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
CID 70690575
(1R,1'R)-1,1'-diphenyl-3,3'-spirobi[1,2-dihydrobenzo[f][1,3,2]benzoxazaphosphinin-3-ium]
CID 164677123
4-(methylaminomethyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53277636
4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 134909830
2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
3,3-dimethyl-1-phenyl-1,2-dihydrobenzo[f][1,3]benzoxazine
CID 73001495

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The IUPAC name of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (CID 72725655) is 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is O=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The InChIKey is PZJWKCKISGJZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1.
What are the key properties of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one has a molecular weight of 360.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 72725655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).