ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)

C26H31F6N3O7 — CID 171695721

IUPACethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cccnc3)C[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O3.2C2HF3O2/c1-2-28-21(26)22-7-4-9-24(12-18-5-3-8-23-11-18)14-20(22)15-25(17-22)13-19-6-10-27-16-19;2*3-2(4,5)1(6)7/h3,5-6,8,10-11,16,20H,2,4,7,9,12-15,17H2,1H3;2*(H,6,7)/t20-,22-;;/m0../s1
InChIKeyKKJUXCWWCOVSDZ-HWELVIDPSA-N
MW611.54 g/mol
LogP4.22
Rot. Bonds6

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

ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695721) has the molecular formula C26H31F6N3O7 and a molecular weight of 611.54 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695721
Molecular FormulaC26H31F6N3O7
Molecular Weight611.54 g/mol
Exact Mass611.21
IUPAC Nameethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)[C@]12CCCN(Cc3cccnc3)C[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O3.2C2HF3O2/c1-2-28-21(26)22-7-4-9-24(12-18-5-3-8-23-11-18)14-20(22)15-25(17-22)13-19-6-10-27-16-19;2*3-2(4,5)1(6)7/h3,5-6,8,10-11,16,20H,2,4,7,9,12-15,17H2,1H3;2*(H,6,7)/t20-,22-;;/m0../s1
InChIKeyKKJUXCWWCOVSDZ-HWELVIDPSA-N
XLogP4.22
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841039
ethyl (3aS,8aS)-2-(furan-3-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826221
[(3aS,8aR)-5-(furan-3-ylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841955
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
ethyl (3aS,8aR)-2-propan-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 127021523
(3aS,8aS)-2-(furan-3-ylmethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124820530
(4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 171697157
4a-(ethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832725
ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155833084
(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828596
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 171695721) is ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(Cc3cccnc3)C[C@H]1CN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KKJUXCWWCOVSDZ-HWELVIDPSA-N. The full InChI is InChI=1S/C22H29N3O3.2C2HF3O2/c1-2-28-21(26)22-7-4-9-24(12-18-5-3-8-23-11-18)14-20(22)15-25(17-22)13-19-6-10-27-16-19;2*3-2(4,5)1(6)7/h3,5-6,8,10-11,16,20H,2,4,7,9,12-15,17H2,1H3;2*(H,6,7)/t20-,22-;;/m0../s1.
What are the key properties of ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 611.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).