ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate

C19H14ClN7O3 — CID 136674792

IUPACethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C19H14ClN7O3/c1-3-30-19(29)14-8(2)27-17(24-22-14)12-11(9-4-6-10(20)7-5-9)13-15(21-16(12)26-27)23-25-18(13)28/h4-7H,3H2,1-2H3,(H,25,28)(H,21,23,26)
InChIKeyMCKDLINDJZPQCG-UHFFFAOYSA-N
MW423.82 g/mol
LogP2.65
Rot. Bonds3

About ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate

ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate (PubChem CID 136674792) has the molecular formula C19H14ClN7O3 and a molecular weight of 423.82 g/mol. Its IUPAC name is ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate
PubChem CID136674792
Molecular FormulaC19H14ClN7O3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Nameethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C19H14ClN7O3/c1-3-30-19(29)14-8(2)27-17(24-22-14)12-11(9-4-6-10(20)7-5-9)13-15(21-16(12)26-27)23-25-18(13)28/h4-7H,3H2,1-2H3,(H,25,28)(H,21,23,26)
InChIKeyMCKDLINDJZPQCG-UHFFFAOYSA-N
XLogP2.65
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate with MolForge

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Related Compounds

5-acetyl-6-methyl-16-phenyl-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
CID 136674787
6-amino-5-benzoyl-16-(4-chlorophenyl)-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaen-14-one
CID 136674779
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 7061936
ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 74538685
ethyl 8-(4-chlorophenyl)-7-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228359
diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232718
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682
ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035637
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975

Frequently Asked Questions

What is the IUPAC name of ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate (CID 136674792) is ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate is CCOC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C.
What is the InChIKey of ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate?
The InChIKey is MCKDLINDJZPQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O3/c1-3-30-19(29)14-8(2)27-17(24-22-14)12-11(9-4-6-10(20)7-5-9)13-15(21-16(12)26-27)23-25-18(13)28/h4-7H,3H2,1-2H3,(H,25,28)(H,21,23,26).
What are the key properties of ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate?
ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate has a molecular weight of 423.82 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-(4-chlorophenyl)-6-methyl-14-oxo-3,4,7,8,10,12,13-heptazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,9,11,15-hexaene-5-carboxylate is sourced from PubChem (CID 136674792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).