4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine

C26H30F3N3O — CID 166626717

IUPAC4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCOCC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H30F3N3O/c1-16-12-19-18-6-4-5-7-22(18)30-24(19)25(32(16)15-26(2,3)29)23-20(27)13-17(14-21(23)28)31-8-10-33-11-9-31/h4-7,13-14,16,25,30H,8-12,15H2,1-3H3/t16-,25-/m1/s1
InChIKeyRCYGCQMYXATIPJ-PUAOIOHZSA-N
MW457.54 g/mol
LogP5.37
Rot. Bonds4

About 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine

4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine (PubChem CID 166626717) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine
PubChem CID166626717
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCOCC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H30F3N3O/c1-16-12-19-18-6-4-5-7-22(18)30-24(19)25(32(16)15-26(2,3)29)23-20(27)13-17(14-21(23)28)31-8-10-33-11-9-31/h4-7,13-14,16,25,30H,8-12,15H2,1-3H3/t16-,25-/m1/s1
InChIKeyRCYGCQMYXATIPJ-PUAOIOHZSA-N
XLogP5.37
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The IUPAC name of 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine (CID 166626717) is 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine.
What is the SMILES notation for 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The canonical SMILES for 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCOCC3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The InChIKey is RCYGCQMYXATIPJ-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-16-12-19-18-6-4-5-7-22(18)30-24(19)25(32(16)15-26(2,3)29)23-20(27)13-17(14-21(23)28)31-8-10-33-11-9-31/h4-7,13-14,16,25,30H,8-12,15H2,1-3H3/t16-,25-/m1/s1.
What are the key properties of 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine?
4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine has a molecular weight of 457.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine is sourced from PubChem (CID 166626717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).