(10S,11R,13R)-10,11,13-trimethyl-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

C29H29F3N4O4 — CID 170230888

About (10S,11R,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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 170230888) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is (10S,11R,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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: 170230888
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: (10S,11R,13R)-10,11,13-trimethyl-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]1C[C@@H](C)N2CN(C(=O)c3c(OCc4ccccc4)c(=O)c(C(=O)NCc4c(F)cc(F)cc4F)cn32)[C@H]1C
• InChI: InChI=1S/C29H29F3N4O4/c1-16-9-17(2)36-15-34(18(16)3)29(39)25-27(40-14-19-7-5-4-6-8-19)26(37)22(13-35(25)36)28(38)33-12-21-23(31)10-20(30)11-24(21)32/h4-8,10-11,13,16-18H,9,12,14-15H2,1-3H3,(H,33,38)/t16-,17-,18+/m1/s1
• InChIKey: MUBMJCLJPPGBTK-KURKYZTESA-N
• XLogP: 3.94
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10S,11R,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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 170230888) is (10S,11R,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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]1C[C@@H](C)N2CN(C(=O)c3c(OCc4ccccc4)c(=O)c(C(=O)NCc4c(F)cc(F)cc4F)cn32)[C@H]1C.

What is the InChIKey of (10S,11R,13R)-10,11,13-trimethyl-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 MUBMJCLJPPGBTK-KURKYZTESA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-16-9-17(2)36-15-34(18(16)3)29(39)25-27(40-14-19-7-5-4-6-8-19)26(37)22(13-35(25)36)28(38)33-12-21-23(31)10-20(30)11-24(21)32/h4-8,10-11,13,16-18H,9,12,14-15H2,1-3H3,(H,33,38)/t16-,17-,18+/m1/s1.

What are the key properties of (10S,11R,13R)-10,11,13-trimethyl-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,13R)-10,11,13-trimethyl-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 554.57 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,13R)-10,11,13-trimethyl-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 170230888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).