tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H33F3N4O6 — CID 178110935

IUPACtert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)(F)F)nc4c(C)coc4c32)c1C
InChIInChI=1S/C31H33F3N4O6/c1-15-11-12-19(41-10)17(3)22(15)37-23-20(25(31(32,33)34)36-21-16(2)14-42-24(21)23)18(13-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,14H,1-10H3
InChIKeyLYOSYKDOZXZCAD-UHFFFAOYSA-N
MW614.62 g/mol
LogP8.27
Rot. Bonds3

About tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178110935) has the molecular formula C31H33F3N4O6 and a molecular weight of 614.62 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178110935
Molecular FormulaC31H33F3N4O6
Molecular Weight614.62 g/mol
Exact Mass614.24
IUPAC Nametert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)(F)F)nc4c(C)coc4c32)c1C
InChIInChI=1S/C31H33F3N4O6/c1-15-11-12-19(41-10)17(3)22(15)37-23-20(25(31(32,33)34)36-21-16(2)14-42-24(21)23)18(13-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,14H,1-10H3
InChIKeyLYOSYKDOZXZCAD-UHFFFAOYSA-N
XLogP8.27
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178110935) is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(C(F)(F)F)nc4c(C)coc4c32)c1C.
What is the InChIKey of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LYOSYKDOZXZCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O6/c1-15-11-12-19(41-10)17(3)22(15)37-23-20(25(31(32,33)34)36-21-16(2)14-42-24(21)23)18(13-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,14H,1-10H3.
What are the key properties of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 614.62 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178110935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).