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

C19H18FNO3 — CID 67167744

IUPAC(3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C19H18FNO3/c20-14-6-4-12(5-7-14)15-2-1-3-16-17-11-21(19(22)23)10-13(17)8-9-24-18(15)16/h1-7,13,17H,8-11H2,(H,22,23)/t13-,17-/m1/s1
InChIKeyAMJLDKMOQXMSCL-CXAGYDPISA-N
MW327.36 g/mol
LogP3.97
Rot. Bonds1

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

(3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (PubChem CID 67167744) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3aS,10bR)-7-(4-fluorophenyl)-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)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
PubChem CID67167744
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C19H18FNO3/c20-14-6-4-12(5-7-14)15-2-1-3-16-17-11-21(19(22)23)10-13(17)8-9-24-18(15)16/h1-7,13,17H,8-11H2,(H,22,23)/t13-,17-/m1/s1
InChIKeyAMJLDKMOQXMSCL-CXAGYDPISA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-7-(4-fluorophenyl)-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)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (CID 67167744) is (3aS,10bR)-7-(4-fluorophenyl)-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)-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)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@@H]2C1.
What is the InChIKey of (3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The InChIKey is AMJLDKMOQXMSCL-CXAGYDPISA-N. The full InChI is InChI=1S/C19H18FNO3/c20-14-6-4-12(5-7-14)15-2-1-3-16-17-11-21(19(22)23)10-13(17)8-9-24-18(15)16/h1-7,13,17H,8-11H2,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
(3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67167744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).