(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide

C31H30F2N4O6 — CID 170170259

About (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide

(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide (PubChem CID 170170259) has the molecular formula C31H30F2N4O6 and a molecular weight of 592.60 g/mol. Its IUPAC name is (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide
• PubChem CID: 170170259
• Molecular Formula: C31H30F2N4O6
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.21
• IUPAC Name: (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide
• SMILES: C[C@H]1C=C[C@]2(CC(CO)N(Cc3ccc(F)cc3F)O2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(N)=O)cn12
• InChI: InChI=1S/C31H30F2N4O6/c1-18-9-10-31(12-22(16-38)37(43-31)13-20-7-8-21(32)11-24(20)33)25-15-35(18)30(41)26-28(42-17-19-5-3-2-4-6-19)27(39)23(29(34)40)14-36(25)26/h2-11,14,18,22,25,38H,12-13,15-17H2,1H3,(H2,34,40)/t18-,22?,25+,31-/m0/s1
• InChIKey: QDLOGCXKIINJNL-LMQKWUFXSA-N
• XLogP: 2.70
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide?

The IUPAC name of (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide (CID 170170259) is (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide.

What is the SMILES notation for (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide?

The canonical SMILES for (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide is C[C@H]1C=C[C@]2(CC(CO)N(Cc3ccc(F)cc3F)O2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(N)=O)cn12.

What is the InChIKey of (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide?

The InChIKey is QDLOGCXKIINJNL-LMQKWUFXSA-N. The full InChI is InChI=1S/C31H30F2N4O6/c1-18-9-10-31(12-22(16-38)37(43-31)13-20-7-8-21(32)11-24(20)33)25-15-35(18)30(41)26-28(42-17-19-5-3-2-4-6-19)27(39)23(29(34)40)14-36(25)26/h2-11,14,18,22,25,38H,12-13,15-17H2,1H3,(H2,34,40)/t18-,22?,25+,31-/m0/s1.

What are the key properties of (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide?

(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide is sourced from PubChem (CID 170170259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).