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

C20H20FNO4 — CID 67167023

IUPAC(3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(OCc4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C20H20FNO4/c21-15-6-4-13(5-7-15)12-26-18-3-1-2-16-17-11-22(20(23)24)10-14(17)8-9-25-19(16)18/h1-7,14,17H,8-12H2,(H,23,24)/t14-,17-/m1/s1
InChIKeyLLPVCYPFVCXWPD-RHSMWYFYSA-N
MW357.38 g/mol
LogP3.88
Rot. Bonds3

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

(3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (PubChem CID 67167023) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
PubChem CID67167023
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(OCc4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C20H20FNO4/c21-15-6-4-13(5-7-15)12-26-18-3-1-2-16-17-11-22(20(23)24)10-14(17)8-9-25-19(16)18/h1-7,14,17H,8-12H2,(H,23,24)/t14-,17-/m1/s1
InChIKeyLLPVCYPFVCXWPD-RHSMWYFYSA-N
XLogP3.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic 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 (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (CID 67167023) is (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-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-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CCOc3c(OCc4ccc(F)cc4)cccc3[C@@H]2C1.
What is the InChIKey of (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The InChIKey is LLPVCYPFVCXWPD-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-15-6-4-13(5-7-15)12-26-18-3-1-2-16-17-11-22(20(23)24)10-14(17)8-9-25-19(16)18/h1-7,14,17H,8-12H2,(H,23,24)/t14-,17-/m1/s1.
What are the key properties of (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
(3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-7-[(4-fluorophenyl)methoxy]-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67167023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).