3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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

C44H50F3N5O5 — CID 156805953

IUPAC3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCCCN3CCOc4c3ccc3c4CN(C4CCC(=O)NC4=O)C3=O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C44H50F3N5O5/c1-26-21-30-28-11-7-8-12-34(28)48-39(30)40(52(26)25-44(2,3)47)38-32(45)22-27(23-33(38)46)56-19-10-6-4-5-9-17-50-18-20-57-41-31-24-51(36-15-16-37(53)49-42(36)54)43(55)29(31)13-14-35(41)50/h7-8,11-14,22-23,26,36,40,48H,4-6,9-10,15-21,24-25H2,1-3H3,(H,49,53,54)/t26-,36?,40-/m1/s1
InChIKeyWMEOKRSDPNVPJY-XCRZMPFVSA-N
MW785.91 g/mol
LogP7.52
Rot. Bonds13

About 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 156805953) has the molecular formula C44H50F3N5O5 and a molecular weight of 785.91 g/mol. Its IUPAC name is 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 CID156805953
Molecular FormulaC44H50F3N5O5
Molecular Weight785.91 g/mol
Exact Mass785.38
IUPAC Name3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCCCN3CCOc4c3ccc3c4CN(C4CCC(=O)NC4=O)C3=O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C44H50F3N5O5/c1-26-21-30-28-11-7-8-12-34(28)48-39(30)40(52(26)25-44(2,3)47)38-32(45)22-27(23-33(38)46)56-19-10-6-4-5-9-17-50-18-20-57-41-31-24-51(36-15-16-37(53)49-42(36)54)43(55)29(31)13-14-35(41)50/h7-8,11-14,22-23,26,36,40,48H,4-6,9-10,15-21,24-25H2,1-3H3,(H,49,53,54)/t26-,36?,40-/m1/s1
InChIKeyWMEOKRSDPNVPJY-XCRZMPFVSA-N
XLogP7.52
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 57.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 156805953) is 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCCCN3CCOc4c3ccc3c4CN(C4CCC(=O)NC4=O)C3=O)cc2F)N1CC(C)(C)F.
What is the InChIKey of 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 WMEOKRSDPNVPJY-XCRZMPFVSA-N. The full InChI is InChI=1S/C44H50F3N5O5/c1-26-21-30-28-11-7-8-12-34(28)48-39(30)40(52(26)25-44(2,3)47)38-32(45)22-27(23-33(38)46)56-19-10-6-4-5-9-17-50-18-20-57-41-31-24-51(36-15-16-37(53)49-42(36)54)43(55)29(31)13-14-35(41)50/h7-8,11-14,22-23,26,36,40,48H,4-6,9-10,15-21,24-25H2,1-3H3,(H,49,53,54)/t26-,36?,40-/m1/s1.
What are the key properties of 3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 785.91 g/mol, XLogP of 7.52, 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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-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 156805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).