N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid

C23H27F3N4O5 — CID 155849527

IUPACN-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)c1cn2c(nc1=O)C1CN(Cc3ccoc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O3.C2HF3O2/c26-20(22-16-4-2-1-3-5-16)18-12-25-10-15-9-24(8-14-6-7-28-13-14)11-17(15)19(25)23-21(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-17H,1-5,8-11H2,(H,22,26);(H,6,7)
InChIKeyTYFFDBDVBLVZGS-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.76
Rot. Bonds4

About N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155849527) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155849527
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC NameN-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)c1cn2c(nc1=O)C1CN(Cc3ccoc3)CC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O3.C2HF3O2/c26-20(22-16-4-2-1-3-5-16)18-12-25-10-15-9-24(8-14-6-7-28-13-14)11-17(15)19(25)23-21(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-17H,1-5,8-11H2,(H,22,26);(H,6,7)
InChIKeyTYFFDBDVBLVZGS-UHFFFAOYSA-N
XLogP2.76
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid (CID 155849527) is N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)c1cn2c(nc1=O)C1CN(Cc3ccoc3)CC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TYFFDBDVBLVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C2HF3O2/c26-20(22-16-4-2-1-3-5-16)18-12-25-10-15-9-24(8-14-6-7-28-13-14)11-17(15)19(25)23-21(18)27;3-2(4,5)1(6)7/h6-7,12-13,15-17H,1-5,8-11H2,(H,22,26);(H,6,7).
What are the key properties of N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(furan-3-ylmethyl)-11-oxo-4,8,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),9-diene-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).