(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole

C28H35F4N3O — CID 155475470

IUPAC(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole
SMILESCC1C=CC=C2C3=C(NC21)[C@@H](c1c(F)cc(OC2CN(CCF)C2)cc1F)N(CC(C)(C)F)[C@H](C)C3
InChIInChI=1S/C28H35F4N3O/c1-16-6-5-7-20-21-10-17(2)35(15-28(3,4)32)27(26(21)33-25(16)20)24-22(30)11-18(12-23(24)31)36-19-13-34(14-19)9-8-29/h5-7,11-12,16-17,19,25,27,33H,8-10,13-15H2,1-4H3/t16?,17-,25?,27-/m1/s1
InChIKeyVNEZBZCCEXNQIM-MHHBDWJMSA-N
MW505.60 g/mol
LogP5.24
Rot. Bonds7

About (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole (PubChem CID 155475470) has the molecular formula C28H35F4N3O and a molecular weight of 505.60 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole
PubChem CID155475470
Molecular FormulaC28H35F4N3O
Molecular Weight505.60 g/mol
Exact Mass505.27
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole
SMILESCC1C=CC=C2C3=C(NC21)[C@@H](c1c(F)cc(OC2CN(CCF)C2)cc1F)N(CC(C)(C)F)[C@H](C)C3
InChIInChI=1S/C28H35F4N3O/c1-16-6-5-7-20-21-10-17(2)35(15-28(3,4)32)27(26(21)33-25(16)20)24-22(30)11-18(12-23(24)31)36-19-13-34(14-19)9-8-29/h5-7,11-12,16-17,19,25,27,33H,8-10,13-15H2,1-4H3/t16?,17-,25?,27-/m1/s1
InChIKeyVNEZBZCCEXNQIM-MHHBDWJMSA-N
XLogP5.24
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole (CID 155475470) is (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole is CC1C=CC=C2C3=C(NC21)[C@@H](c1c(F)cc(OC2CN(CCF)C2)cc1F)N(CC(C)(C)F)[C@H](C)C3.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole?
The InChIKey is VNEZBZCCEXNQIM-MHHBDWJMSA-N. The full InChI is InChI=1S/C28H35F4N3O/c1-16-6-5-7-20-21-10-17(2)35(15-28(3,4)32)27(26(21)33-25(16)20)24-22(30)11-18(12-23(24)31)36-19-13-34(14-19)9-8-29/h5-7,11-12,16-17,19,25,27,33H,8-10,13-15H2,1-4H3/t16?,17-,25?,27-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole has a molecular weight of 505.60 g/mol, XLogP of 5.24, 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-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 155475470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).