(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

C28H23N3O4S — CID 2316602

About (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

(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 (PubChem CID 2316602) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 2316602
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: (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
• SMILES: COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C28H23N3O4S/c1-28-23(25(32)29-18-8-4-3-5-9-18)24(20-10-6-7-11-21(20)35-28)31-26(33)22(36-27(31)30-28)16-17-12-14-19(34-2)15-13-17/h3-16,23-24H,1-2H3,(H,29,32)/b22-16-/t23-,24-,28+/m0/s1
• InChIKey: QMPISESLRCGDBP-JOJLFNBHSA-N
• XLogP: 3.33
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1.

What is the InChIKey of (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?

The InChIKey is QMPISESLRCGDBP-JOJLFNBHSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-28-23(25(32)29-18-8-4-3-5-9-18)24(20-10-6-7-11-21(20)35-28)31-26(33)22(36-27(31)30-28)16-17-12-14-19(34-2)15-13-17/h3-16,23-24H,1-2H3,(H,29,32)/b22-16-/t23-,24-,28+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 497.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 2316602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).