13-[[3-[(2,4-difluorophenoxy)methyl]-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

C36H29F2N3O5S — CID 3458859

IUPAC13-[[3-[(2,4-difluorophenoxy)methyl]-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
SMILESCOc1ccc(C=c2sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)cc1COc1ccc(F)cc1F
InChIInChI=1S/C36H29F2N3O5S/c1-20-8-4-6-10-26(20)39-33(42)31-32-24-9-5-7-11-28(24)46-36(31,2)40-35-41(32)34(43)30(47-35)17-21-12-14-27(44-3)22(16-21)19-45-29-15-13-23(37)18-25(29)38/h4-18,31-32H,19H2,1-3H3,(H,39,42)
InChIKeySJZUYSNUJRAHJU-UHFFFAOYSA-N
MW653.71 g/mol
LogP5.50
Rot. Bonds7

About 13-[[3-[(2,4-difluorophenoxy)methyl]-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

13-[[3-[(2,4-difluorophenoxy)methyl]-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 (PubChem CID 3458859) has the molecular formula C36H29F2N3O5S and a molecular weight of 653.71 g/mol. Its IUPAC name is 13-[[3-[(2,4-difluorophenoxy)methyl]-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.

Molecular Properties

Compound Name13-[[3-[(2,4-difluorophenoxy)methyl]-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
PubChem CID3458859
Molecular FormulaC36H29F2N3O5S
Molecular Weight653.71 g/mol
Exact Mass653.18
IUPAC Name13-[[3-[(2,4-difluorophenoxy)methyl]-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
SMILESCOc1ccc(C=c2sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)cc1COc1ccc(F)cc1F
InChIInChI=1S/C36H29F2N3O5S/c1-20-8-4-6-10-26(20)39-33(42)31-32-24-9-5-7-11-28(24)46-36(31,2)40-35-41(32)34(43)30(47-35)17-21-12-14-27(44-3)22(16-21)19-45-29-15-13-23(37)18-25(29)38/h4-18,31-32H,19H2,1-3H3,(H,39,42)
InChIKeySJZUYSNUJRAHJU-UHFFFAOYSA-N
XLogP5.50
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[[3-[(2,4-difluorophenoxy)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[[3-[(2,4-difluorophenoxy)methyl]-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?
The IUPAC name of 13-[[3-[(2,4-difluorophenoxy)methyl]-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 3458859) is 13-[[3-[(2,4-difluorophenoxy)methyl]-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.
What is the SMILES notation for 13-[[3-[(2,4-difluorophenoxy)methyl]-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?
The canonical SMILES for 13-[[3-[(2,4-difluorophenoxy)methyl]-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 is COc1ccc(C=c2sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)cc1COc1ccc(F)cc1F.
What is the InChIKey of 13-[[3-[(2,4-difluorophenoxy)methyl]-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?
The InChIKey is SJZUYSNUJRAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N3O5S/c1-20-8-4-6-10-26(20)39-33(42)31-32-24-9-5-7-11-28(24)46-36(31,2)40-35-41(32)34(43)30(47-35)17-21-12-14-27(44-3)22(16-21)19-45-29-15-13-23(37)18-25(29)38/h4-18,31-32H,19H2,1-3H3,(H,39,42).
What are the key properties of 13-[[3-[(2,4-difluorophenoxy)methyl]-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?
13-[[3-[(2,4-difluorophenoxy)methyl]-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 has a molecular weight of 653.71 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[3-[(2,4-difluorophenoxy)methyl]-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 is sourced from PubChem (CID 3458859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).