13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C29H23F2N3O4S — CID 5052580

IUPAC13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCc1ccccc1NC(=O)C1C2c3ccccc3OC1(C)N=c1sc(=Cc3ccc(OC(F)F)cc3)c(=O)n12
InChIInChI=1S/C29H23F2N3O4S/c1-16-7-3-5-9-20(16)32-25(35)23-24-19-8-4-6-10-21(19)38-29(23,2)33-28-34(24)26(36)22(39-28)15-17-11-13-18(14-12-17)37-27(30)31/h3-15,23-24,27H,1-2H3,(H,32,35)
InChIKeyWNDFXYIREAHBKY-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.23
Rot. Bonds5

About 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 5052580) has the molecular formula C29H23F2N3O4S and a molecular weight of 547.58 g/mol. Its IUPAC name is 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

Compound Name13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID5052580
Molecular FormulaC29H23F2N3O4S
Molecular Weight547.58 g/mol
Exact Mass547.14
IUPAC Name13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCc1ccccc1NC(=O)C1C2c3ccccc3OC1(C)N=c1sc(=Cc3ccc(OC(F)F)cc3)c(=O)n12
InChIInChI=1S/C29H23F2N3O4S/c1-16-7-3-5-9-20(16)32-25(35)23-24-19-8-4-6-10-21(19)38-29(23,2)33-28-34(24)26(36)22(39-28)15-17-11-13-18(14-12-17)37-27(30)31/h3-15,23-24,27H,1-2H3,(H,32,35)
InChIKeyWNDFXYIREAHBKY-UHFFFAOYSA-N
XLogP4.23
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide with MolForge

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Related Compounds

(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-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 98146222
(1R,9R,13Z,16R)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 2316602
methyl (1S,9R,13E,16R)-9-methyl-14-oxo-13-[(4-propan-2-yloxyphenyl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98659607
(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-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 40737615
(1S,9R,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-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 129444477
(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-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 19580507
(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-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 98223847
(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98153632
methyl (13E)-13-[(4-fluorophenyl)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 6105607
(13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 19590378
(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
methyl 13-[(4-bromophenyl)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 71834053

Frequently Asked Questions

What is the IUPAC name of 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The IUPAC name of 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-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 5052580) is 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.
What is the SMILES notation for 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The canonical SMILES for 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is Cc1ccccc1NC(=O)C1C2c3ccccc3OC1(C)N=c1sc(=Cc3ccc(OC(F)F)cc3)c(=O)n12.
What is the InChIKey of 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The InChIKey is WNDFXYIREAHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4S/c1-16-7-3-5-9-20(16)32-25(35)23-24-19-8-4-6-10-21(19)38-29(23,2)33-28-34(24)26(36)22(39-28)15-17-11-13-18(14-12-17)37-27(30)31/h3-15,23-24,27H,1-2H3,(H,32,35).
What are the key properties of 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 5052580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).