(1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

C30H28F3N3O6 — CID 169314817

About (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide

(1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 169314817) has the molecular formula C30H28F3N3O6 and a molecular weight of 583.56 g/mol. Its IUPAC name is (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 169314817
• Molecular Formula: C30H28F3N3O6
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.19
• IUPAC Name: (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• SMILES: C[C@H]1CC[C@]2(CO[C@@H](Cc3ccccc3)O2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
• InChI: InChI=1S/C30H28F3N3O6/c1-16-7-8-30(15-41-24(42-30)9-17-5-3-2-4-6-17)23-14-35(16)29(40)25-27(38)26(37)20(13-36(23)25)28(39)34-12-19-21(32)10-18(31)11-22(19)33/h2-6,10-11,13,16,23-24,38H,7-9,12,14-15H2,1H3,(H,34,39)/t16-,23+,24+,30-/m0/s1
• InChIKey: IOQJTYNBFLZHRE-RBXWRJLQSA-N
• XLogP: 3.43
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The IUPAC name of (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 169314817) is (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

What is the SMILES notation for (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The canonical SMILES for (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is C[C@H]1CC[C@]2(CO[C@@H](Cc3ccccc3)O2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.

What is the InChIKey of (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

The InChIKey is IOQJTYNBFLZHRE-RBXWRJLQSA-N. The full InChI is InChI=1S/C30H28F3N3O6/c1-16-7-8-30(15-41-24(42-30)9-17-5-3-2-4-6-17)23-14-35(16)29(40)25-27(38)26(37)20(13-36(23)25)28(39)34-12-19-21(32)10-18(31)11-22(19)33/h2-6,10-11,13,16,23-24,38H,7-9,12,14-15H2,1H3,(H,34,39)/t16-,23+,24+,30-/m0/s1.

What are the key properties of (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide?

(1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 169314817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).