tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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

C29H30ClF3N4O6 — CID 178111241

About tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 178111241) has the molecular formula C29H30ClF3N4O6 and a molecular weight of 623.03 g/mol. Its IUPAC name is tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 Name: tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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: 178111241
• Molecular Formula: C29H30ClF3N4O6
• Molecular Weight: 623.03 g/mol
• Exact Mass: 622.18
• IUPAC Name: tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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
• SMILES: COc1ccc(Cl)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)OCC4)c1C
• InChI: InChI=1S/C29H30ClF3N4O6/c1-14-18(40-8)10-9-16(30)20(14)36-21-19(23(29(31,32)33)35-17-11-12-41-22(17)21)15(13-34)24(36)37(25(38)42-27(2,3)4)26(39)43-28(5,6)7/h9-10H,11-12H2,1-8H3
• InChIKey: HDTCUXBTAOOEIT-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 115.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.03
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 178111241) is tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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(Cl)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)OCC4)c1C.

What is the InChIKey of tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 HDTCUXBTAOOEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O6/c1-14-18(40-8)10-9-16(30)20(14)36-21-19(23(29(31,32)33)35-17-11-12-41-22(17)21)15(13-34)24(36)37(25(38)42-27(2,3)4)26(39)43-28(5,6)7/h9-10H,11-12H2,1-8H3.

What are the key properties of tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 623.03 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[12-(6-chloro-3-methoxy-2-methylphenyl)-10-cyano-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 178111241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).