[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C26H28F3NO4 — CID 139253562

IUPAC[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC1CCCC(=O)N2CCC[C@]12Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c1-33-25(26(27,28)29,20-12-6-3-7-13-20)23(32)34-21-14-8-15-22(31)30-17-9-16-24(21,30)18-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3/t21?,24-,25-/m0/s1
InChIKeyYSZDTKGDTPNRET-MHKYCTGGSA-N
MW475.51 g/mol
LogP4.79
Rot. Bonds6

About [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139253562) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139253562
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OC1CCCC(=O)N2CCC[C@]12Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c1-33-25(26(27,28)29,20-12-6-3-7-13-20)23(32)34-21-14-8-15-22(31)30-17-9-16-24(21,30)18-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3/t21?,24-,25-/m0/s1
InChIKeyYSZDTKGDTPNRET-MHKYCTGGSA-N
XLogP4.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139253562) is [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OC1CCCC(=O)N2CCC[C@]12Cc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YSZDTKGDTPNRET-MHKYCTGGSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-33-25(26(27,28)29,20-12-6-3-7-13-20)23(32)34-21-14-8-15-22(31)30-17-9-16-24(21,30)18-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3/t21?,24-,25-/m0/s1.
What are the key properties of [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 475.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-9a-benzyl-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139253562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).