ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)

C25H35F9N4O8S — CID 127023941

IUPACethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2S.3C2HF3O2/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3;3*3-2(4,5)1(6)7/h7,11,16H,4-6,8-10,12-15H2,1-3H3;3*(H,6,7)/t16-,19-;;;/m0.../s1
InChIKeyBLSPUCIHCCDWGD-COASQJPKSA-N
MW722.62 g/mol
LogP3.68
Rot. Bonds7

About ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)

ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023941) has the molecular formula C25H35F9N4O8S and a molecular weight of 722.62 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023941
Molecular FormulaC25H35F9N4O8S
Molecular Weight722.62 g/mol
Exact Mass722.20
IUPAC Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O2S.3C2HF3O2/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3;3*3-2(4,5)1(6)7/h7,11,16H,4-6,8-10,12-15H2,1-3H3;3*(H,6,7)/t16-,19-;;;/m0.../s1
InChIKeyBLSPUCIHCCDWGD-COASQJPKSA-N
XLogP3.68
TPSA160.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) (CID 127023941) is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCN(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BLSPUCIHCCDWGD-COASQJPKSA-N. The full InChI is InChI=1S/C19H32N4O2S.3C2HF3O2/c1-4-25-18(24)19-6-5-8-22(14-17-20-7-11-26-17)12-16(19)13-23(15-19)10-9-21(2)3;3*3-2(4,5)1(6)7/h7,11,16H,4-6,8-10,12-15H2,1-3H3;3*(H,6,7)/t16-,19-;;;/m0.../s1.
What are the key properties of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid)?
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 722.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).