3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione

C43H48F3N5O5 — CID 166660964

IUPAC3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(OCCCCCCCN2CCOc3c2ccc2c3CN(C3CCC(=O)NC3=O)C2=O)cc1F
InChIInChI=1S/C43H48F3N5O5/c1-43(2,46)25-50-18-16-28-27-10-6-7-11-33(27)47-38(28)39(50)37-31(44)22-26(23-32(37)45)55-20-9-5-3-4-8-17-49-19-21-56-40-30-24-51(35-14-15-36(52)48-41(35)53)42(54)29(30)12-13-34(40)49/h6-7,10-13,22-23,35,39,47H,3-5,8-9,14-21,24-25H2,1-2H3,(H,48,52,53)
InChIKeyHAUWYYNBXFAVSC-UHFFFAOYSA-N
MW771.88 g/mol
LogP7.13
Rot. Bonds13

About 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione

3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione (PubChem CID 166660964) has the molecular formula C43H48F3N5O5 and a molecular weight of 771.88 g/mol. Its IUPAC name is 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
PubChem CID166660964
Molecular FormulaC43H48F3N5O5
Molecular Weight771.88 g/mol
Exact Mass771.36
IUPAC Name3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(OCCCCCCCN2CCOc3c2ccc2c3CN(C3CCC(=O)NC3=O)C2=O)cc1F
InChIInChI=1S/C43H48F3N5O5/c1-43(2,46)25-50-18-16-28-27-10-6-7-11-33(27)47-38(28)39(50)37-31(44)22-26(23-32(37)45)55-20-9-5-3-4-8-17-49-19-21-56-40-30-24-51(35-14-15-36(52)48-41(35)53)42(54)29(30)12-13-34(40)49/h6-7,10-13,22-23,35,39,47H,3-5,8-9,14-21,24-25H2,1-2H3,(H,48,52,53)
InChIKeyHAUWYYNBXFAVSC-UHFFFAOYSA-N
XLogP7.13
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione (CID 166660964) is 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione is CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(OCCCCCCCN2CCOc3c2ccc2c3CN(C3CCC(=O)NC3=O)C2=O)cc1F.
What is the InChIKey of 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The InChIKey is HAUWYYNBXFAVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N5O5/c1-43(2,46)25-50-18-16-28-27-10-6-7-11-33(27)47-38(28)39(50)37-31(44)22-26(23-32(37)45)55-20-9-5-3-4-8-17-49-19-21-56-40-30-24-51(35-14-15-36(52)48-41(35)53)42(54)29(30)12-13-34(40)49/h6-7,10-13,22-23,35,39,47H,3-5,8-9,14-21,24-25H2,1-2H3,(H,48,52,53).
What are the key properties of 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione has a molecular weight of 771.88 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 166660964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).