tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate

C26H27F3N4O5 — CID 178110759

About tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate

tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate (PubChem CID 178110759) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate
• PubChem CID: 178110759
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate
• SMILES: COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(C(F)(F)F)nc4cc(C)oc4c32)c1C
• InChI: InChI=1S/C26H27F3N4O5/c1-11-8-9-15(36-7)13(3)18(11)33-19-16(17(22(30)34)23(33)32-24(35)38-25(4,5)6)21(26(27,28)29)31-14-10-12(2)37-20(14)19/h8-10H,1-7H3,(H2,30,34)(H,32,35)
• InChIKey: ZUTCJUIFHZKTHF-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate?

The IUPAC name of tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate (CID 178110759) is tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate is COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(C(F)(F)F)nc4cc(C)oc4c32)c1C.

What is the InChIKey of tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate?

The InChIKey is ZUTCJUIFHZKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-11-8-9-15(36-7)13(3)18(11)33-19-16(17(22(30)34)23(33)32-24(35)38-25(4,5)6)21(26(27,28)29)31-14-10-12(2)37-20(14)19/h8-10H,1-7H3,(H2,30,34)(H,32,35).

What are the key properties of tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate?

tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate has a molecular weight of 532.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[10-carbamoyl-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),4,7,10-pentaen-11-yl]carbamate is sourced from PubChem (CID 178110759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).