(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H30F3N3O2 — CID 121410918

IUPAC(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C1COC1
InChIInChI=1S/C27H30F3N3O2/c1-16-8-21-20-4-2-3-5-24(20)31-26(21)27(33(16)18-14-34-15-18)25-22(29)9-19(10-23(25)30)35-7-6-32-12-17(11-28)13-32/h2-5,9-10,16-18,27,31H,6-8,11-15H2,1H3/t16-,27-/m1/s1
InChIKeyTYXLTOGWISAKQC-CHAGWJKLSA-N
MW485.55 g/mol
LogP4.46
Rot. Bonds7

About (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121410918) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121410918
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C1COC1
InChIInChI=1S/C27H30F3N3O2/c1-16-8-21-20-4-2-3-5-24(20)31-26(21)27(33(16)18-14-34-15-18)25-22(29)9-19(10-23(25)30)35-7-6-32-12-17(11-28)13-32/h2-5,9-10,16-18,27,31H,6-8,11-15H2,1H3/t16-,27-/m1/s1
InChIKeyTYXLTOGWISAKQC-CHAGWJKLSA-N
XLogP4.46
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
CID 155475510
1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-one
CID 121410729
(2R)-2-[[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol
CID 121410699
(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 157423971
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-[(1-methylcyclobutyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410735
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410625
1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160571160
1-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one
CID 157434167
1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 166844130
(2R)-3-[(1R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propane-1,2-diol
CID 121427712
(2S)-3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N,N,2-trimethylpropanamide
CID 159344405

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121410918) is (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C1COC1.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is TYXLTOGWISAKQC-CHAGWJKLSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-16-8-21-20-4-2-3-5-24(20)31-26(21)27(33(16)18-14-34-15-18)25-22(29)9-19(10-23(25)30)35-7-6-32-12-17(11-28)13-32/h2-5,9-10,16-18,27,31H,6-8,11-15H2,1H3/t16-,27-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 485.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121410918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).