(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

C21H21NO4 — CID 67167022

IUPAC(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cccc(-c2cccc3c2OCC[C@@H]2CN(C(=O)O)C[C@@H]32)c1
InChIInChI=1S/C21H21NO4/c1-13(23)14-4-2-5-15(10-14)17-6-3-7-18-19-12-22(21(24)25)11-16(19)8-9-26-20(17)18/h2-7,10,16,19H,8-9,11-12H2,1H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyVCSDTJAQWGOJOU-VQIMIIECSA-N
MW351.40 g/mol
LogP4.03
Rot. Bonds2

About (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (PubChem CID 67167022) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
PubChem CID67167022
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cccc(-c2cccc3c2OCC[C@@H]2CN(C(=O)O)C[C@@H]32)c1
InChIInChI=1S/C21H21NO4/c1-13(23)14-4-2-5-15(10-14)17-6-3-7-18-19-12-22(21(24)25)11-16(19)8-9-26-20(17)18/h2-7,10,16,19H,8-9,11-12H2,1H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyVCSDTJAQWGOJOU-VQIMIIECSA-N
XLogP4.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (CID 67167022) is (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is CC(=O)c1cccc(-c2cccc3c2OCC[C@@H]2CN(C(=O)O)C[C@@H]32)c1.
What is the InChIKey of (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The InChIKey is VCSDTJAQWGOJOU-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(23)14-4-2-5-15(10-14)17-6-3-7-18-19-12-22(21(24)25)11-16(19)8-9-26-20(17)18/h2-7,10,16,19H,8-9,11-12H2,1H3,(H,24,25)/t16-,19-/m1/s1.
What are the key properties of (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).