7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid

C19H13FN4O3 — CID 155563901

IUPAC7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid
SMILES[H]/N=c1\c(C(=O)O)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O3/c1-10-3-2-8-23-16(10)22-17-14(18(23)25)9-13(19(26)27)15(21)24(17)12-6-4-11(20)5-7-12/h2-9,21H,1H3,(H,26,27)/b21-15+
InChIKeyBGPRDLRUGCIANS-RCCKNPSSSA-N
MW364.34 g/mol
LogP2.26
Rot. Bonds2

About 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid

7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid (PubChem CID 155563901) has the molecular formula C19H13FN4O3 and a molecular weight of 364.34 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid
PubChem CID155563901
Molecular FormulaC19H13FN4O3
Molecular Weight364.34 g/mol
Exact Mass364.10
IUPAC Name7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid
SMILES[H]/N=c1\c(C(=O)O)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O3/c1-10-3-2-8-23-16(10)22-17-14(18(23)25)9-13(19(26)27)15(21)24(17)12-6-4-11(20)5-7-12/h2-9,21H,1H3,(H,26,27)/b21-15+
InChIKeyBGPRDLRUGCIANS-RCCKNPSSSA-N
XLogP2.26
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid (CID 155563901) is 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid is [H]/N=c1\c(C(=O)O)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid?
The InChIKey is BGPRDLRUGCIANS-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H13FN4O3/c1-10-3-2-8-23-16(10)22-17-14(18(23)25)9-13(19(26)27)15(21)24(17)12-6-4-11(20)5-7-12/h2-9,21H,1H3,(H,26,27)/b21-15+.
What are the key properties of 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid?
7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid has a molecular weight of 364.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylic acid is sourced from PubChem (CID 155563901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).