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

C20H15FN4O3 — CID 4256936

IUPACmethyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c1-28-20(27)14-10-15-18(23-16-4-2-3-9-24(16)19(15)26)25(17(14)22)11-12-5-7-13(21)8-6-12/h2-10,22H,11H2,1H3/b22-17+
InChIKeyZAJLALXEPHCKFJ-OQKWZONESA-N
MW378.36 g/mol
LogP2.10
Rot. Bonds3

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

methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4256936) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID4256936
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Namemethyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c1-28-20(27)14-10-15-18(23-16-4-2-3-9-24(16)19(15)26)25(17(14)22)11-12-5-7-13(21)8-6-12/h2-10,22H,11H2,1H3/b22-17+
InChIKeyZAJLALXEPHCKFJ-OQKWZONESA-N
XLogP2.10
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4256936) is methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is ZAJLALXEPHCKFJ-OQKWZONESA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-28-20(27)14-10-15-18(23-16-4-2-3-9-24(16)19(15)26)25(17(14)22)11-12-5-7-13(21)8-6-12/h2-10,22H,11H2,1H3/b22-17+.
What are the key properties of methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4256936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).