tert-butyl N-[10-carbamoyl-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]carbamate

C25H25F3N4O5 — CID 178110797

IUPACtert-butyl N-[10-carbamoyl-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]carbamate
SMILESCOc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(C(F)(F)F)nc4ccoc4c32)c1C
InChIInChI=1S/C25H25F3N4O5/c1-11-7-8-14(35-6)12(2)17(11)32-18-15(20(25(26,27)28)30-13-9-10-36-19(13)18)16(21(29)33)22(32)31-23(34)37-24(3,4)5/h7-10H,1-6H3,(H2,29,33)(H,31,34)
InChIKeyLBUKZTYSYPHJMH-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl N-[10-carbamoyl-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]carbamate

tert-butyl N-[10-carbamoyl-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]carbamate (PubChem CID 178110797) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is tert-butyl N-[10-carbamoyl-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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[10-carbamoyl-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]carbamate
PubChem CID178110797
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Nametert-butyl N-[10-carbamoyl-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]carbamate
SMILESCOc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(C(F)(F)F)nc4ccoc4c32)c1C
InChIInChI=1S/C25H25F3N4O5/c1-11-7-8-14(35-6)12(2)17(11)32-18-15(20(25(26,27)28)30-13-9-10-36-19(13)18)16(21(29)33)22(32)31-23(34)37-24(3,4)5/h7-10H,1-6H3,(H2,29,33)(H,31,34)
InChIKeyLBUKZTYSYPHJMH-UHFFFAOYSA-N
XLogP5.86
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[10-carbamoyl-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-carbamoyl-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]carbamate?
The IUPAC name of tert-butyl N-[10-carbamoyl-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]carbamate (CID 178110797) is tert-butyl N-[10-carbamoyl-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]carbamate.
What is the SMILES notation for tert-butyl N-[10-carbamoyl-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]carbamate?
The canonical SMILES for tert-butyl N-[10-carbamoyl-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]carbamate is COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(C(F)(F)F)nc4ccoc4c32)c1C.
What is the InChIKey of tert-butyl N-[10-carbamoyl-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]carbamate?
The InChIKey is LBUKZTYSYPHJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-11-7-8-14(35-6)12(2)17(11)32-18-15(20(25(26,27)28)30-13-9-10-36-19(13)18)16(21(29)33)22(32)31-23(34)37-24(3,4)5/h7-10H,1-6H3,(H2,29,33)(H,31,34).
What are the key properties of tert-butyl N-[10-carbamoyl-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]carbamate?
tert-butyl N-[10-carbamoyl-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]carbamate has a molecular weight of 518.49 g/mol, XLogP of 5.86, 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)-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 178110797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).