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

C31H35F3N4O6 — CID 178110889

IUPACtert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-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(c32)OC(C)C4)c1C
InChIInChI=1S/C31H35F3N4O6/c1-15-11-12-20(41-10)17(3)22(15)37-23-21(25(31(32,33)34)36-19-13-16(2)42-24(19)23)18(14-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,16H,13H2,1-10H3
InChIKeyFNGMKTZPFYSTSN-UHFFFAOYSA-N
MW616.64 g/mol
LogP7.54
Rot. Bonds3

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

tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178110889) has the molecular formula C31H35F3N4O6 and a molecular weight of 616.64 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178110889
Molecular FormulaC31H35F3N4O6
Molecular Weight616.64 g/mol
Exact Mass616.25
IUPAC Nametert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-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(c32)OC(C)C4)c1C
InChIInChI=1S/C31H35F3N4O6/c1-15-11-12-20(41-10)17(3)22(15)37-23-21(25(31(32,33)34)36-19-13-16(2)42-24(19)23)18(14-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,16H,13H2,1-10H3
InChIKeyFNGMKTZPFYSTSN-UHFFFAOYSA-N
XLogP7.54
TPSA115.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-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)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178110889) is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-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)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-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(c32)OC(C)C4)c1C.
What is the InChIKey of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FNGMKTZPFYSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O6/c1-15-11-12-20(41-10)17(3)22(15)37-23-21(25(31(32,33)34)36-19-13-16(2)42-24(19)23)18(14-35)26(37)38(27(39)43-29(4,5)6)28(40)44-30(7,8)9/h11-12,16H,13H2,1-10H3.
What are the key properties of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 616.64 g/mol, XLogP of 7.54, 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)-4-methyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178110889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).