1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O6 — CID 87888874

IUPAC1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OC(=O)NCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.2C2HF3O2/c1-4-6-16(24-18(23)20-5-2)15-8-7-13-9-14-11-19-10-12(3)22(14)17(13)21-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,19H,4-6,9-11H2,1-3H3,(H,20,23);2*(H,6,7)/t12-,14-,16?;;/m1../s1
InChIKeyNRBTUCGNLGHOHG-GGSYEMDXSA-N
MW560.49 g/mol
LogP3.66
Rot. Bonds5

About 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)

1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87888874) has the molecular formula C22H30F6N4O6 and a molecular weight of 560.49 g/mol. Its IUPAC name is 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87888874
Molecular FormulaC22H30F6N4O6
Molecular Weight560.49 g/mol
Exact Mass560.21
IUPAC Name1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC(OC(=O)NCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.2C2HF3O2/c1-4-6-16(24-18(23)20-5-2)15-8-7-13-9-14-11-19-10-12(3)22(14)17(13)21-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,19H,4-6,9-11H2,1-3H3,(H,20,23);2*(H,6,7)/t12-,14-,16?;;/m1../s1
InChIKeyNRBTUCGNLGHOHG-GGSYEMDXSA-N
XLogP3.66
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) (CID 87888874) is 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) is CCCC(OC(=O)NCC)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NRBTUCGNLGHOHG-GGSYEMDXSA-N. The full InChI is InChI=1S/C18H28N4O2.2C2HF3O2/c1-4-6-16(24-18(23)20-5-2)15-8-7-13-9-14-11-19-10-12(3)22(14)17(13)21-15;2*3-2(4,5)1(6)7/h7-8,12,14,16,19H,4-6,9-11H2,1-3H3,(H,20,23);2*(H,6,7)/t12-,14-,16?;;/m1../s1.
What are the key properties of 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid)?
1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]butyl N-ethylcarbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87888874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).