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

C18H13N7O2 — CID 136674787

IUPAC5-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
SMILESCC(=O)c1nnc2c3c(-c4ccccc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C18H13N7O2/c1-8-14(9(2)26)20-22-17-12-11(10-6-4-3-5-7-10)13-15(21-23-18(13)27)19-16(12)24-25(8)17/h3-7H,1-2H3,(H,23,27)(H,19,21,24)
InChIKeyPKVCYAFRINWXFH-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.02
Rot. Bonds2

About 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

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 (PubChem CID 136674787) has the molecular formula C18H13N7O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID136674787
Molecular FormulaC18H13N7O2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name5-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
SMILESCC(=O)c1nnc2c3c(-c4ccccc4)c4c(=O)[nH]nc4nc3[nH]n2c1C
InChIInChI=1S/C18H13N7O2/c1-8-14(9(2)26)20-22-17-12-11(10-6-4-3-5-7-10)13-15(21-23-18(13)27)19-16(12)24-25(8)17/h3-7H,1-2H3,(H,23,27)(H,19,21,24)
InChIKeyPKVCYAFRINWXFH-UHFFFAOYSA-N
XLogP2.02
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
4-chloro-6-oxo-5-phenyl-1H-pyridazine-3-carboxylic acid
CID 91462779
1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid
CID 134587124
5-methyl-3,4-diphenyl-1H-pyridazin-6-one
CID 13078220
methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
CID 67578158
2-methyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 45496297
3-methyl-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;hydrochloride
CID 52983714
1-[1-(4-methyl-1,3-thiazol-2-yl)-5-phenyltriazol-4-yl]ethanone
CID 82221169
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-phenylacetamide
CID 138557558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1nnc2c3c(-c4ccccc4)c4c(=O)[nH]nc4nc3[nH]n2c1C.
What is the InChIKey of 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?
The InChIKey is PKVCYAFRINWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O2/c1-8-14(9(2)26)20-22-17-12-11(10-6-4-3-5-7-10)13-15(21-23-18(13)27)19-16(12)24-25(8)17/h3-7H,1-2H3,(H,23,27)(H,19,21,24).
What are the key properties of 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?
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 has a molecular weight of 359.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).