tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol

C67H76F9N9O7 — CID 158293084

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol
SMILESCC(C)(C)OC(=O)N1CCCC2OC2C1.Cc1cc2c(cn1)[nH]c1ccc(C(F)(F)F)cc12.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCN(C(=O)OC(C)(C)C)C[C@H]3O)c2cn1.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCNC[C@H]3O)c2cn1
InChIInChI=1S/C24H28F3N3O3.C19H20F3N3O.C13H9F3N2.C11H19NO3/c1-14-10-16-17-11-15(24(25,26)27)7-8-18(17)30(20(16)12-28-14)19-6-5-9-29(13-21(19)31)22(32)33-23(2,3)4;1-11-7-13-14-8-12(19(20,21)22)4-5-15(14)25(17(13)9-24-11)16-3-2-6-23-10-18(16)26;1-7-4-9-10-5-8(13(14,15)16)2-3-11(10)18-12(9)6-17-7;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h7-8,10-12,19,21,31H,5-6,9,13H2,1-4H3;4-5,7-9,16,18,23,26H,2-3,6,10H2,1H3;2-6,18H,1H3;8-9H,4-7H2,1-3H3/t19-,21-;16-,18-;;/m11../s1
InChIKeyGLOYFMDHOVURAE-BNAFXSQPSA-N
MW1290.38 g/mol
LogP15.08
Rot. Bonds2

About tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol

tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol (PubChem CID 158293084) has the molecular formula C67H76F9N9O7 and a molecular weight of 1290.38 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol
PubChem CID158293084
Molecular FormulaC67H76F9N9O7
Molecular Weight1290.38 g/mol
Exact Mass1289.57
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol
SMILESCC(C)(C)OC(=O)N1CCCC2OC2C1.Cc1cc2c(cn1)[nH]c1ccc(C(F)(F)F)cc12.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCN(C(=O)OC(C)(C)C)C[C@H]3O)c2cn1.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCNC[C@H]3O)c2cn1
InChIInChI=1S/C24H28F3N3O3.C19H20F3N3O.C13H9F3N2.C11H19NO3/c1-14-10-16-17-11-15(24(25,26)27)7-8-18(17)30(20(16)12-28-14)19-6-5-9-29(13-21(19)31)22(32)33-23(2,3)4;1-11-7-13-14-8-12(19(20,21)22)4-5-15(14)25(17(13)9-24-11)16-3-2-6-23-10-18(16)26;1-7-4-9-10-5-8(13(14,15)16)2-3-11(10)18-12(9)6-17-7;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h7-8,10-12,19,21,31H,5-6,9,13H2,1-4H3;4-5,7-9,16,18,23,26H,2-3,6,10H2,1H3;2-6,18H,1H3;8-9H,4-7H2,1-3H3/t19-,21-;16-,18-;;/m11../s1
InChIKeyGLOYFMDHOVURAE-BNAFXSQPSA-N
XLogP15.08
TPSA188.42 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.38
LogP ≤ 515.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol with MolForge

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Related Compounds

3,6-bis(trifluoromethyl)-9H-pyrido[2,3-b]indole;(3R,4R)-4-[3,6-bis(trifluoromethyl)pyrido[2,3-b]indol-9-yl]azepan-3-ol;(4R,5R)-5-[3,6-bis(trifluoromethyl)pyrido[2,3-b]indol-9-yl]azepan-4-ol;tert-butyl (3R,4R)-4-[3,6-bis(trifluoromethyl)pyrido[2,3-b]indol-9-yl]-3-hydroxyazepane-1-carboxylate;tert-butyl (4R,5R)-4-[3,6-bis(trifluoromethyl)pyrido[2,3-b]indol-9-yl]-5-hydroxyazepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 157698111
tert-butyl (3R,4R)-3-hydroxy-4-[8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;8-methyl-2-(trifluoromethyl)-5H-pyrido[3,2-b]indole;(3R,4R)-4-[8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol
CID 157793087
tert-butyl formate;tert-butyl (3R,4R)-3-hydroxy-4-[3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;fluoroform;2,2,2-trifluoro-1-[(3R,4R)-3-hydroxy-4-[3-(trifluoromethyl)carbazol-9-yl]azepan-1-yl]ethanone;3-(trifluoromethyl)-9H-carbazole;(3R,4R)-3-[3-(trifluoromethyl)carbazol-9-yl]azepan-4-ol;bis((3R,4R)-4-[3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol);(3S,4S)-4-[3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol
CID 158727943
tert-butyl (3R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidine-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidine-1-carboxylate;tert-butyl (3S,4S)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidine-1-carboxylate;tert-butyl (4R)-4-hydroxy-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-carbazole;(3R)-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidin-3-ol;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidin-3-ol;(3S,4S)-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidin-3-ol;(4R)-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]piperidin-4-ol
CID 159979302

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol (CID 158293084) is tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol is CC(C)(C)OC(=O)N1CCCC2OC2C1.Cc1cc2c(cn1)[nH]c1ccc(C(F)(F)F)cc12.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCN(C(=O)OC(C)(C)C)C[C@H]3O)c2cn1.Cc1cc2c3cc(C(F)(F)F)ccc3n([C@@H]3CCCNC[C@H]3O)c2cn1.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol?
The InChIKey is GLOYFMDHOVURAE-BNAFXSQPSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C19H20F3N3O.C13H9F3N2.C11H19NO3/c1-14-10-16-17-11-15(24(25,26)27)7-8-18(17)30(20(16)12-28-14)19-6-5-9-29(13-21(19)31)22(32)33-23(2,3)4;1-11-7-13-14-8-12(19(20,21)22)4-5-15(14)25(17(13)9-24-11)16-3-2-6-23-10-18(16)26;1-7-4-9-10-5-8(13(14,15)16)2-3-11(10)18-12(9)6-17-7;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h7-8,10-12,19,21,31H,5-6,9,13H2,1-4H3;4-5,7-9,16,18,23,26H,2-3,6,10H2,1H3;2-6,18H,1H3;8-9H,4-7H2,1-3H3/t19-,21-;16-,18-;;/m11../s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol?
tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol has a molecular weight of 1290.38 g/mol, XLogP of 15.08, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;3-methyl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole;(3R,4R)-4-[3-methyl-6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]azepan-3-ol is sourced from PubChem (CID 158293084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).