(3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H42F3N9O5 — CID 171098256

About (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171098256) has the molecular formula C41H42F3N9O5 and a molecular weight of 797.84 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171098256
• Molecular Formula: C41H42F3N9O5
• Molecular Weight: 797.84 g/mol
• Exact Mass: 797.33
• IUPAC Name: (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(OC2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@]3(C(F)F)C2)cnc(CN2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)CC2)c1C
• InChI: InChI=1S/C41H42F3N9O5/c1-22-23(2)34(58-26-16-41(40(43)44)21-46-37-33(53(41)19-26)15-30(48-49-37)27-4-3-5-29(42)36(27)55)17-45-31(22)20-50-10-12-51(13-11-50)25-7-6-24-18-52(39(57)28(24)14-25)32-8-9-35(54)47-38(32)56/h3-7,14-15,17,26,32,40,55H,8-13,16,18-21H2,1-2H3,(H,46,49)(H,47,54,56)/t26?,32-,41-/m0/s1
• InChIKey: UDMMVFDSKKHFQN-ZOWGLBJOSA-N
• XLogP: 4.17
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.84
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171098256) is (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(OC2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@]3(C(F)F)C2)cnc(CN2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)CC2)c1C.

What is the InChIKey of (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UDMMVFDSKKHFQN-ZOWGLBJOSA-N. The full InChI is InChI=1S/C41H42F3N9O5/c1-22-23(2)34(58-26-16-41(40(43)44)21-46-37-33(53(41)19-26)15-30(48-49-37)27-4-3-5-29(42)36(27)55)17-45-31(22)20-50-10-12-51(13-11-50)25-7-6-24-18-52(39(57)28(24)14-25)32-8-9-35(54)47-38(32)56/h3-7,14-15,17,26,32,40,55H,8-13,16,18-21H2,1-2H3,(H,46,49)(H,47,54,56)/t26?,32-,41-/m0/s1.

What are the key properties of (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.84 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[5-[[(6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171098256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).