9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C23H18N4O2S — CID 171131444

IUPAC9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC12CC(c3ccccc3O1)n1c(sc(=Cc3cn[nH]c3-c3ccccc3)c1=O)=N2
InChIInChI=1S/C23H18N4O2S/c1-23-12-17(16-9-5-6-10-18(16)29-23)27-21(28)19(30-22(27)25-23)11-15-13-24-26-20(15)14-7-3-2-4-8-14/h2-11,13,17H,12H2,1H3,(H,24,26)
InChIKeyTVPVBGJMMZVKKU-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.85
Rot. Bonds2

About 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 171131444) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID171131444
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC12CC(c3ccccc3O1)n1c(sc(=Cc3cn[nH]c3-c3ccccc3)c1=O)=N2
InChIInChI=1S/C23H18N4O2S/c1-23-12-17(16-9-5-6-10-18(16)29-23)27-21(28)19(30-22(27)25-23)11-15-13-24-26-20(15)14-7-3-2-4-8-14/h2-11,13,17H,12H2,1H3,(H,24,26)
InChIKeyTVPVBGJMMZVKKU-UHFFFAOYSA-N
XLogP2.85
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 171131435
(13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 86207864
(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 97182545
(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 122715044
(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98312097
(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98312047
ethyl (5S)-7-methyl-3-oxo-5-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 995345
(2E,5S)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 39695487
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98149127
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98474494
(1R,9R,13Z,16R)-16-acetyl-13-[(2-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277987
methyl (1S,9R,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 7234205

Frequently Asked Questions

What is the IUPAC name of 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 171131444) is 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is CC12CC(c3ccccc3O1)n1c(sc(=Cc3cn[nH]c3-c3ccccc3)c1=O)=N2.
What is the InChIKey of 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is TVPVBGJMMZVKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-23-12-17(16-9-5-6-10-18(16)29-23)27-21(28)19(30-22(27)25-23)11-15-13-24-26-20(15)14-7-3-2-4-8-14/h2-11,13,17H,12H2,1H3,(H,24,26).
What are the key properties of 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 414.49 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 171131444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).