(1'R,5R,10'S)-3,10'-dimethyl-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

C31H31F3N4O5 — CID 170169274

About (1'R,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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 170169274) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is (1'R,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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: 170169274
• Molecular Formula: C31H31F3N4O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.22
• IUPAC Name: (1'R,5R,10'S)-3,10'-dimethyl-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: CC1C[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/C31H31F3N4O5/c1-17-8-9-31(12-18(2)38(43-31)14-21-23(33)10-20(32)11-24(21)34)25-15-36(17)30(41)26-28(42-16-19-6-4-3-5-7-19)27(39)22(29(35)40)13-37(25)26/h3-7,10-11,13,17-18,25H,8-9,12,14-16H2,1-2H3,(H2,35,40)/t17-,18?,25+,31+/m0/s1
• InChIKey: GDANUOZJQYWLSE-MIPHOKGZSA-N
• XLogP: 4.09
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1'R,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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 170169274) is (1'R,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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 CC1C[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,5R,10'S)-3,10'-dimethyl-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 GDANUOZJQYWLSE-MIPHOKGZSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c1-17-8-9-31(12-18(2)38(43-31)14-21-23(33)10-20(32)11-24(21)34)25-15-36(17)30(41)26-28(42-16-19-6-4-3-5-7-19)27(39)22(29(35)40)13-37(25)26/h3-7,10-11,13,17-18,25H,8-9,12,14-16H2,1-2H3,(H2,35,40)/t17-,18?,25+,31+/m0/s1.

What are the key properties of (1'R,5R,10'S)-3,10'-dimethyl-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,5R,10'S)-3,10'-dimethyl-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 596.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5R,10'S)-3,10'-dimethyl-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 170169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).