(1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H26F3N3O5 — CID 155146000

About (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 155146000) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 155146000
• Molecular Formula: C28H26F3N3O5
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.18
• IUPAC Name: (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: C[C@@]1(O)CCN2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C28H26F3N3O5/c1-28(38)7-8-33-13-18(11-28)34-14-20(26(36)32-12-19-21(30)9-17(29)10-22(19)31)24(35)25(23(34)27(33)37)39-15-16-5-3-2-4-6-16/h2-6,9-10,14,18,38H,7-8,11-13,15H2,1H3,(H,32,36)/t18-,28+/m0/s1
• InChIKey: JQRXRFNVTJULOK-XDBZFTIUSA-N
• XLogP: 3.32
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 155146000) is (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

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

The canonical SMILES for (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@@]1(O)CCN2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.

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

The InChIKey is JQRXRFNVTJULOK-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-28(38)7-8-33-13-18(11-28)34-14-20(26(36)32-12-19-21(30)9-17(29)10-22(19)31)24(35)25(23(34)27(33)37)39-15-16-5-3-2-4-6-16/h2-6,9-10,14,18,38H,7-8,11-13,15H2,1H3,(H,32,36)/t18-,28+/m0/s1.

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

(1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).