2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide

C25H23N3O6S — CID 27307945

IUPAC2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O
InChIInChI=1S/C25H23N3O6S/c1-13(29)21-22-15-6-4-5-7-16(15)34-25(21,2)27-24-28(22)23(31)19(35-24)11-14-8-9-17(32-3)18(10-14)33-12-20(26)30/h4-11,21-22H,12H2,1-3H3,(H2,26,30)/b19-11-/t21-,22-,25+/m0/s1
InChIKeyZZDRKOOXZFMKPC-TUUOSYKHSA-N
MW493.54 g/mol
LogP1.15
Rot. Bonds6

About 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide

2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 27307945) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide
PubChem CID27307945
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O
InChIInChI=1S/C25H23N3O6S/c1-13(29)21-22-15-6-4-5-7-16(15)34-25(21,2)27-24-28(22)23(31)19(35-24)11-14-8-9-17(32-3)18(10-14)33-12-20(26)30/h4-11,21-22H,12H2,1-3H3,(H2,26,30)/b19-11-/t21-,22-,25+/m0/s1
InChIKeyZZDRKOOXZFMKPC-TUUOSYKHSA-N
XLogP1.15
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide with MolForge

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Related Compounds

methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 51703910
(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]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 129443890
(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
(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
(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,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
(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
(1S,9S,13Z,16R)-16-acetyl-13-[(2-hydroxy-3-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 41300843
methyl (1S,9R,16R)-13-[(3-methoxyphenyl)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 129442734
methyl (13Z)-13-[(3-methoxyphenyl)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 22303460
(13Z)-13-benzylidene-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-carboxamide
CID 110211084
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 27307945) is 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1OCC(N)=O.
What is the InChIKey of 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is ZZDRKOOXZFMKPC-TUUOSYKHSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-13(29)21-22-15-6-4-5-7-16(15)34-25(21,2)27-24-28(22)23(31)19(35-24)11-14-8-9-17(32-3)18(10-14)33-12-20(26)30/h4-11,21-22H,12H2,1-3H3,(H2,26,30)/b19-11-/t21-,22-,25+/m0/s1.
What are the key properties of 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide?
2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 493.54 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[(1R,9R,16S)-16-acetyl-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-13-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 27307945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).