5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid

C29H28FN4O4+ — CID 122688857

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)[N+](C)(C(c1ccc(F)cc1)C1CCOCC1)c1cc(C(=O)O)ncc1-2
InChIInChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36)13-24(22)34(25,3)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/p+1
InChIKeyCBCWUWHGZPEHTA-UHFFFAOYSA-O
MW515.57 g/mol
LogP6.00
Rot. Bonds5

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid

5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid (PubChem CID 122688857) has the molecular formula C29H28FN4O4+ and a molecular weight of 515.57 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
PubChem CID122688857
Molecular FormulaC29H28FN4O4+
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)[N+](C)(C(c1ccc(F)cc1)C1CCOCC1)c1cc(C(=O)O)ncc1-2
InChIInChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36)13-24(22)34(25,3)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/p+1
InChIKeyCBCWUWHGZPEHTA-UHFFFAOYSA-O
XLogP6.00
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid (CID 122688857) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid is Cc1noc(C)c1-c1cnc2c(c1)[N+](C)(C(c1ccc(F)cc1)C1CCOCC1)c1cc(C(=O)O)ncc1-2.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
The InChIKey is CBCWUWHGZPEHTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27FN4O4/c1-16-26(17(2)38-33-16)20-12-25-27(32-14-20)22-15-31-23(29(35)36)13-24(22)34(25,3)28(19-8-10-37-11-9-19)18-4-6-21(30)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/p+1.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methyl-3,12-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylic acid is sourced from PubChem (CID 122688857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).