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

C31H31F3N4O5S — CID 170170084

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

(1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 170170084) has the molecular formula C31H31F3N4O5S and a molecular weight of 628.67 g/mol. Its IUPAC name is (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 170170084
• Molecular Formula: C31H31F3N4O5S
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.20
• IUPAC Name: (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• SMILES: CSC1C[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(N)=O)c(=O)c(OCc4ccccc4)c2C3=O)ON1Cc1c(F)cc(F)cc1F
• InChI: InChI=1S/C31H31F3N4O5S/c1-17-8-9-31(12-25(44-2)38(43-31)14-20-22(33)10-19(32)11-23(20)34)24-15-36(17)30(41)26-28(42-16-18-6-4-3-5-7-18)27(39)21(29(35)40)13-37(24)26/h3-7,10-11,13,17,24-25H,8-9,12,14-16H2,1-2H3,(H2,35,40)/t17-,24+,25?,31-/m0/s1
• InChIKey: NVVTUPKZCQUBNU-MYEVOGPXSA-N
• XLogP: 4.39
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 170170084) is (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

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

The canonical SMILES for (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is CSC1C[C@]2(CC[C@H](C)N3C[C@H]2n2cc(C(N)=O)c(=O)c(OCc4ccccc4)c2C3=O)ON1Cc1c(F)cc(F)cc1F.

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

The InChIKey is NVVTUPKZCQUBNU-MYEVOGPXSA-N. The full InChI is InChI=1S/C31H31F3N4O5S/c1-17-8-9-31(12-25(44-2)38(43-31)14-20-22(33)10-19(32)11-23(20)34)24-15-36(17)30(41)26-28(42-16-18-6-4-3-5-7-18)27(39)21(29(35)40)13-37(24)26/h3-7,10-11,13,17,24-25H,8-9,12,14-16H2,1-2H3,(H2,35,40)/t17-,24+,25?,31-/m0/s1.

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

(1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5S,10'S)-10'-methyl-3-methylsulfanyl-5',8'-dioxo-6'-phenylmethoxy-2-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 170170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).