tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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

C29H29F3N4O6 — CID 178111185

IUPACtert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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
SMILESCOc1cccc(-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/C29H29F3N4O6/c1-15-18(10-9-11-19(15)39-8)35-21-20(23(29(30,31)32)34-17-12-13-40-22(17)21)16(14-33)24(35)36(25(37)41-27(2,3)4)26(38)42-28(5,6)7/h9-13H,1-8H3
InChIKeyJRYXPUMBUYDBKH-UHFFFAOYSA-N
MW586.57 g/mol
LogP7.66
Rot. Bonds3

About tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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-methylphenyl)-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 178111185) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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-methylphenyl)-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 CID178111185
Molecular FormulaC29H29F3N4O6
Molecular Weight586.57 g/mol
Exact Mass586.20
IUPAC Nametert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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
SMILESCOc1cccc(-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/C29H29F3N4O6/c1-15-18(10-9-11-19(15)39-8)35-21-20(23(29(30,31)32)34-17-12-13-40-22(17)21)16(14-33)24(35)36(25(37)41-27(2,3)4)26(38)42-28(5,6)7/h9-13H,1-8H3
InChIKeyJRYXPUMBUYDBKH-UHFFFAOYSA-N
XLogP7.66
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 178111185) is tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 COc1cccc(-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-methylphenyl)-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 JRYXPUMBUYDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6/c1-15-18(10-9-11-19(15)39-8)35-21-20(23(29(30,31)32)34-17-12-13-40-22(17)21)16(14-33)24(35)36(25(37)41-27(2,3)4)26(38)42-28(5,6)7/h9-13H,1-8H3.
What are the key properties of tert-butyl N-[10-cyano-12-(3-methoxy-2-methylphenyl)-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-methylphenyl)-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 586.57 g/mol, XLogP of 7.66, 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-methylphenyl)-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 178111185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).