tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol

C99H116F12N8O14S4 — CID 159574434

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol
SMILESCC(C)(C)OC(=O)N1CCCC2OC2C1.CSc1c(C(F)(F)F)ccc2[nH]c3ccc(C)cc3c12.CSc1c(C(F)(F)F)ccc2c1c1cc(C)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCNC[C@H]1O
InChIInChI=1S/C26H31F3N2O5S.C26H31F3N2O3S.C21H23F3N2O3S.C15H12F3NS.C11H19NO3/c1-15-8-10-18-16(13-15)22-20(11-9-17(26(27,28)29)23(22)37(5,34)35)31(18)19-7-6-12-30(14-21(19)32)24(33)36-25(2,3)4;1-15-8-10-18-16(13-15)22-20(11-9-17(23(22)35-5)26(27,28)29)31(18)19-7-6-12-30(14-21(19)32)24(33)34-25(2,3)4;1-12-5-7-15-13(10-12)19-17(26(15)16-4-3-9-25-11-18(16)27)8-6-14(21(22,23)24)20(19)30(2,28)29;1-8-3-5-11-9(7-8)13-12(19-11)6-4-10(14(13)20-2)15(16,17)18;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h8-11,13,19,21,32H,6-7,12,14H2,1-5H3;8-11,13,19,21,32H,6-7,12,14H2,1-5H3;5-8,10,16,18,25,27H,3-4,9,11H2,1-2H3;3-7,19H,1-2H3;8-9H,4-7H2,1-3H3/t2*19-,21-;16-,18-;;/m111../s1
InChIKeyMIFKUJMCZZPJKI-CRSUYNTMSA-N
MW1998.30 g/mol
LogP23.20
Rot. Bonds7

About tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol

tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol (PubChem CID 159574434) has the molecular formula C99H116F12N8O14S4 and a molecular weight of 1998.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol
PubChem CID159574434
Molecular FormulaC99H116F12N8O14S4
Molecular Weight1998.30 g/mol
Exact Mass1996.73
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol
SMILESCC(C)(C)OC(=O)N1CCCC2OC2C1.CSc1c(C(F)(F)F)ccc2[nH]c3ccc(C)cc3c12.CSc1c(C(F)(F)F)ccc2c1c1cc(C)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCNC[C@H]1O
InChIInChI=1S/C26H31F3N2O5S.C26H31F3N2O3S.C21H23F3N2O3S.C15H12F3NS.C11H19NO3/c1-15-8-10-18-16(13-15)22-20(11-9-17(26(27,28)29)23(22)37(5,34)35)31(18)19-7-6-12-30(14-21(19)32)24(33)36-25(2,3)4;1-15-8-10-18-16(13-15)22-20(11-9-17(23(22)35-5)26(27,28)29)31(18)19-7-6-12-30(14-21(19)32)24(33)34-25(2,3)4;1-12-5-7-15-13(10-12)19-17(26(15)16-4-3-9-25-11-18(16)27)8-6-14(21(22,23)24)20(19)30(2,28)29;1-8-3-5-11-9(7-8)13-12(19-11)6-4-10(14(13)20-2)15(16,17)18;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h8-11,13,19,21,32H,6-7,12,14H2,1-5H3;8-11,13,19,21,32H,6-7,12,14H2,1-5H3;5-8,10,16,18,25,27H,3-4,9,11H2,1-2H3;3-7,19H,1-2H3;8-9H,4-7H2,1-3H3/t2*19-,21-;16-,18-;;/m111../s1
InChIKeyMIFKUJMCZZPJKI-CRSUYNTMSA-N
XLogP23.20
TPSA272.73 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.30
LogP ≤ 523.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

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,4R)-3-hydroxy-4-[6-methyl-2-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-2-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-2-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-2-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol
CID 161774239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol (CID 159574434) is tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol is CC(C)(C)OC(=O)N1CCCC2OC2C1.CSc1c(C(F)(F)F)ccc2[nH]c3ccc(C)cc3c12.CSc1c(C(F)(F)F)ccc2c1c1cc(C)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C[C@H]1O.Cc1ccc2c(c1)c1c(S(C)(=O)=O)c(C(F)(F)F)ccc1n2[C@@H]1CCCNC[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The InChIKey is MIFKUJMCZZPJKI-CRSUYNTMSA-N. The full InChI is InChI=1S/C26H31F3N2O5S.C26H31F3N2O3S.C21H23F3N2O3S.C15H12F3NS.C11H19NO3/c1-15-8-10-18-16(13-15)22-20(11-9-17(26(27,28)29)23(22)37(5,34)35)31(18)19-7-6-12-30(14-21(19)32)24(33)36-25(2,3)4;1-15-8-10-18-16(13-15)22-20(11-9-17(23(22)35-5)26(27,28)29)31(18)19-7-6-12-30(14-21(19)32)24(33)34-25(2,3)4;1-12-5-7-15-13(10-12)19-17(26(15)16-4-3-9-25-11-18(16)27)8-6-14(21(22,23)24)20(19)30(2,28)29;1-8-3-5-11-9(7-8)13-12(19-11)6-4-10(14(13)20-2)15(16,17)18;1-11(2,3)15-10(13)12-6-4-5-8-9(7-12)14-8/h8-11,13,19,21,32H,6-7,12,14H2,1-5H3;8-11,13,19,21,32H,6-7,12,14H2,1-5H3;5-8,10,16,18,25,27H,3-4,9,11H2,1-2H3;3-7,19H,1-2H3;8-9H,4-7H2,1-3H3/t2*19-,21-;16-,18-;;/m111../s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol has a molecular weight of 1998.30 g/mol, XLogP of 23.20, 7 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfanyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl (3R,4R)-3-hydroxy-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepane-1-carboxylate;tert-butyl 8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate;6-methyl-4-methylsulfanyl-3-(trifluoromethyl)-9H-carbazole;(3R,4R)-4-[6-methyl-4-methylsulfonyl-3-(trifluoromethyl)carbazol-9-yl]azepan-3-ol is sourced from PubChem (CID 159574434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).