5-acetyl-16-(4-chlorophenyl)-6-methyl-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

C18H12ClN7O2 — CID 136674788

IUPAC5-acetyl-16-(4-chlorophenyl)-6-methyl-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
SMILESCC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C18H12ClN7O2/c1-7-14(8(2)27)21-23-17-12-11(9-3-5-10(19)6-4-9)13-15(22-24-18(13)28)20-16(12)25-26(7)17/h3-6H,1-2H3,(H,24,28)(H,20,22,25)
InChIKeyGPUARHOLDSRUHV-UHFFFAOYSA-N
MW393.79 g/mol
LogP2.67
Rot. Bonds2

About 5-acetyl-16-(4-chlorophenyl)-6-methyl-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

5-acetyl-16-(4-chlorophenyl)-6-methyl-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 (PubChem CID 136674788) has the molecular formula C18H12ClN7O2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 5-acetyl-16-(4-chlorophenyl)-6-methyl-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.

Molecular Properties

Compound Name5-acetyl-16-(4-chlorophenyl)-6-methyl-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
PubChem CID136674788
Molecular FormulaC18H12ClN7O2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name5-acetyl-16-(4-chlorophenyl)-6-methyl-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
SMILESCC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C18H12ClN7O2/c1-7-14(8(2)27)21-23-17-12-11(9-3-5-10(19)6-4-9)13-15(22-24-18(13)28)20-16(12)25-26(7)17/h3-6H,1-2H3,(H,24,28)(H,20,22,25)
InChIKeyGPUARHOLDSRUHV-UHFFFAOYSA-N
XLogP2.67
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-acetyl-16-(4-chlorophenyl)-6-methyl-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 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
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
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
1-[8-bromo-7-(4-chlorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
CID 4224560
3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 7061936
[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
CID 174639379
N-[6-(4-chlorophenyl)-3,5-dioxo-2H-1,2,4-triazin-4-yl]acetamide
CID 100965270
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
4-chloro-6-oxo-5-phenyl-1H-pyridazine-3-carboxylic acid
CID 91462779
propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228372
5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 102391246
12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 11211789

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-16-(4-chlorophenyl)-6-methyl-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?
The IUPAC name of 5-acetyl-16-(4-chlorophenyl)-6-methyl-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 136674788) is 5-acetyl-16-(4-chlorophenyl)-6-methyl-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.
What is the SMILES notation for 5-acetyl-16-(4-chlorophenyl)-6-methyl-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?
The canonical SMILES for 5-acetyl-16-(4-chlorophenyl)-6-methyl-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 is CC(=O)c1nnc2c3c(-c4ccc(Cl)cc4)c4c(=O)[nH]nc4nc3[nH]n2c1C.
What is the InChIKey of 5-acetyl-16-(4-chlorophenyl)-6-methyl-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?
The InChIKey is GPUARHOLDSRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O2/c1-7-14(8(2)27)21-23-17-12-11(9-3-5-10(19)6-4-9)13-15(22-24-18(13)28)20-16(12)25-26(7)17/h3-6H,1-2H3,(H,24,28)(H,20,22,25).
What are the key properties of 5-acetyl-16-(4-chlorophenyl)-6-methyl-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?
5-acetyl-16-(4-chlorophenyl)-6-methyl-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 has a molecular weight of 393.79 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-16-(4-chlorophenyl)-6-methyl-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 is sourced from PubChem (CID 136674788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).