tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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

C30H31F3N4O6 — CID 178110823

IUPACtert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)nc4ccoc4c32)c1C
InChIInChI=1S/C30H31F3N4O6/c1-15-10-11-19(40-9)16(2)21(15)36-22-20(24(30(31,32)33)35-18-12-13-41-23(18)22)17(14-34)25(36)37(26(38)42-28(3,4)5)27(39)43-29(6,7)8/h10-13H,1-9H3
InChIKeyRKBVZVNZHKAHPE-UHFFFAOYSA-N
MW600.59 g/mol
LogP7.96
Rot. Bonds3

About tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)-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 178110823) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)-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 CID178110823
Molecular FormulaC30H31F3N4O6
Molecular Weight600.59 g/mol
Exact Mass600.22
IUPAC Nametert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)nc4ccoc4c32)c1C
InChIInChI=1S/C30H31F3N4O6/c1-15-10-11-19(40-9)16(2)21(15)36-22-20(24(30(31,32)33)35-18-12-13-41-23(18)22)17(14-34)25(36)37(26(38)42-28(3,4)5)27(39)43-29(6,7)8/h10-13H,1-9H3
InChIKeyRKBVZVNZHKAHPE-UHFFFAOYSA-N
XLogP7.96
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)-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)-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 178110823) is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)-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)-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)nc4ccoc4c32)c1C.
What is the InChIKey of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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 RKBVZVNZHKAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c1-15-10-11-19(40-9)16(2)21(15)36-22-20(24(30(31,32)33)35-18-12-13-41-23(18)22)17(14-34)25(36)37(26(38)42-28(3,4)5)27(39)43-29(6,7)8/h10-13H,1-9H3.
What are the key properties of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-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)-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 600.59 g/mol, XLogP of 7.96, 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)-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 178110823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).