(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C23H29F7N2O7 — CID 127022507

IUPAC(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O3.2C2HF3O2/c1-25-9-8-22-13-16-12-21(11-15-4-2-5-17(20)10-15)7-3-6-19(16,14-22)18(23)24;2*3-2(4,5)1(6)7/h2,4-5,10,16H,3,6-9,11-14H2,1H3,(H,23,24);2*(H,6,7)/t16-,19-;;/m0../s1
InChIKeyANUYMZUWKRNLFM-VBKBRSQCSA-N
MW578.48 g/mol
LogP3.34
Rot. Bonds6

About (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022507) has the molecular formula C23H29F7N2O7 and a molecular weight of 578.48 g/mol. Its IUPAC name is (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022507
Molecular FormulaC23H29F7N2O7
Molecular Weight578.48 g/mol
Exact Mass578.19
IUPAC Name(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O3.2C2HF3O2/c1-25-9-8-22-13-16-12-21(11-15-4-2-5-17(20)10-15)7-3-6-19(16,14-22)18(23)24;2*3-2(4,5)1(6)7/h2,4-5,10,16H,3,6-9,11-14H2,1H3,(H,23,24);2*(H,6,7)/t16-,19-;;/m0../s1
InChIKeyANUYMZUWKRNLFM-VBKBRSQCSA-N
XLogP3.34
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 127022507) is (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3cccc(F)c3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ANUYMZUWKRNLFM-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H27FN2O3.2C2HF3O2/c1-25-9-8-22-13-16-12-21(11-15-4-2-5-17(20)10-15)7-3-6-19(16,14-22)18(23)24;2*3-2(4,5)1(6)7/h2,4-5,10,16H,3,6-9,11-14H2,1H3,(H,23,24);2*(H,6,7)/t16-,19-;;/m0../s1.
What are the key properties of (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).