(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H27F3N4O6 — CID 164928532

About (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 164928532) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 164928532
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: C[C@@H]1[C@H](O)[C@H](O)[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C28H27F3N4O6/c1-14-23(36)24(37)15(2)35-13-33(14)28(40)22-26(41-12-16-6-4-3-5-7-16)25(38)19(11-34(22)35)27(39)32-10-18-20(30)8-17(29)9-21(18)31/h3-9,11,14-15,23-24,36-37H,10,12-13H2,1-2H3,(H,32,39)/t14-,15+,23+,24-/m0/s1
• InChIKey: RQSSCNAEZPDHBV-LAVBLKDHSA-N
• XLogP: 1.64
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 164928532) is (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@@H]1[C@H](O)[C@H](O)[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.

What is the InChIKey of (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is RQSSCNAEZPDHBV-LAVBLKDHSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-14-23(36)24(37)15(2)35-13-33(14)28(40)22-26(41-12-16-6-4-3-5-7-16)25(38)19(11-34(22)35)27(39)32-10-18-20(30)8-17(29)9-21(18)31/h3-9,11,14-15,23-24,36-37H,10,12-13H2,1-2H3,(H,32,39)/t14-,15+,23+,24-/m0/s1.

What are the key properties of (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 164928532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).