(4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

C33H39FN8O3 — CID 171624716

About (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 171624716) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 171624716
• Molecular Formula: C33H39FN8O3
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.31
• IUPAC Name: (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(N5CC6C[C@H]5CN6C)c(F)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
• InChI: InChI=1S/C33H39FN8O3/c1-19-17-44-31(43)41(19)27-7-6-8-28(37-27)42-26-13-32(2,3)45-18-33(26,4)23-14-35-30(38-29(23)42)36-20-9-10-25(24(34)11-20)40-16-21-12-22(40)15-39(21)5/h6-11,14,19,21-22,26H,12-13,15-18H2,1-5H3,(H,35,36,38)/t19-,21?,22-,26+,33+/m0/s1
• InChIKey: LRUUUSSLNNTGJD-RLGAOWOJSA-N
• XLogP: 4.97
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (CID 171624716) is (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(N5CC6C[C@H]5CN6C)c(F)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.

What is the InChIKey of (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is LRUUUSSLNNTGJD-RLGAOWOJSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-19-17-44-31(43)41(19)27-7-6-8-28(37-27)42-26-13-32(2,3)45-18-33(26,4)23-14-35-30(38-29(23)42)36-20-9-10-25(24(34)11-20)40-16-21-12-22(40)15-39(21)5/h6-11,14,19,21-22,26H,12-13,15-18H2,1-5H3,(H,35,36,38)/t19-,21?,22-,26+,33+/m0/s1.

What are the key properties of (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?

(4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 614.73 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[6-[(1R,9R)-5-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).