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

C22H17ClN4O4 — CID 2160887

IUPACethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O4/c1-3-31-22(30)16-12-15-18(24-17-6-4-5-11-27(17)21(15)29)26(2)19(16)25-20(28)13-7-9-14(23)10-8-13/h4-12H,3H2,1-2H3/b25-19-
InChIKeyDCWHXWOYFIITOG-PLRJNAJWSA-N
MW436.86 g/mol
LogP2.76
Rot. Bonds3

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

ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2160887) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2160887
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Nameethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O4/c1-3-31-22(30)16-12-15-18(24-17-6-4-5-11-27(17)21(15)29)26(2)19(16)25-20(28)13-7-9-14(23)10-8-13/h4-12H,3H2,1-2H3/b25-19-
InChIKeyDCWHXWOYFIITOG-PLRJNAJWSA-N
XLogP2.76
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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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Related Compounds

ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030267
ethyl 7-methyl-2-oxo-6-[4-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2155900
ethyl 6-(4-tert-butylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058042
ethyl 6-(3-chlorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3676276
ethyl 6-(4-methoxybenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152355
ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058531
ethyl 2-oxo-6-(4-phenylbenzoyl)imino-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3665623
ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152340
ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058044
ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3557544
ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152349
ethyl 7-butyl-6-(3-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058499

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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 ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2160887) is ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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 ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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 ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is DCWHXWOYFIITOG-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-3-31-22(30)16-12-15-18(24-17-6-4-5-11-27(17)21(15)29)26(2)19(16)25-20(28)13-7-9-14(23)10-8-13/h4-12H,3H2,1-2H3/b25-19-.
What are the key properties of ethyl 6-(4-chlorobenzoyl)imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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 436.86 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)imino-7-methyl-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 2160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).