(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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

C21H20N4O3S — CID 51423405

IUPAC(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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
SMILESCCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(C)=O
InChIInChI=1S/C21H20N4O3S/c1-4-24-13(9-10-22-24)11-16-19(27)25-18-14-7-5-6-8-15(14)28-21(3,17(18)12(2)26)23-20(25)29-16/h5-11,17-18H,4H2,1-3H3/b16-11-/t17-,18-,21+/m0/s1
InChIKeyFOQYXWZLQSPKJR-XRPHCCMQSA-N
MW408.48 g/mol
LogP1.49
Rot. Bonds3

About (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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

(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 (PubChem CID 51423405) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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.

Molecular Properties

Compound Name(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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
PubChem CID51423405
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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
SMILESCCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(C)=O
InChIInChI=1S/C21H20N4O3S/c1-4-24-13(9-10-22-24)11-16-19(27)25-18-14-7-5-6-8-15(14)28-21(3,17(18)12(2)26)23-20(25)29-16/h5-11,17-18H,4H2,1-3H3/b16-11-/t17-,18-,21+/m0/s1
InChIKeyFOQYXWZLQSPKJR-XRPHCCMQSA-N
XLogP1.49
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 with MolForge

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Related Compounds

methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 98223633
(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,13E,16S)-16-acetyl-13-[(1-ethylpyrazol-3-yl)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 51423475
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717
(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
(1S,9R,13Z,16R)-16-acetyl-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 98399328
(1S,9R,13E,16S)-16-acetyl-9-methyl-13-[(1-methylpyrazol-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 98648130
(1S,9S,13E,16R)-16-acetyl-13-[[4-(dimethylamino)phenyl]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 28695357
(1R,9R,13Z,16S)-16-acetyl-13-[(2-methoxyphenyl)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 25277994
(1S,9R,16S)-16-acetyl-13-[[5-(2-chlorophenyl)furan-2-yl]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 129444459
(1S,9R,13Z,16R)-16-acetyl-13-[(3-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 99853913

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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?
The IUPAC name of (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 51423405) is (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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.
What is the SMILES notation for (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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?
The canonical SMILES for (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 is CCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(C)=O.
What is the InChIKey of (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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?
The InChIKey is FOQYXWZLQSPKJR-XRPHCCMQSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-4-24-13(9-10-22-24)11-16-19(27)25-18-14-7-5-6-8-15(14)28-21(3,17(18)12(2)26)23-20(25)29-16/h5-11,17-18H,4H2,1-3H3/b16-11-/t17-,18-,21+/m0/s1.
What are the key properties of (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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?
(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 has a molecular weight of 408.48 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)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 is sourced from PubChem (CID 51423405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).