(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H21FN2O2 — CID 71686335

IUPAC(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCOc1ccccc1[C@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2CCCN21
InChIInChI=1S/C20H21FN2O2/c1-2-25-18-8-4-3-6-16(18)19-22-13-5-7-17(22)20(24)23(19)15-11-9-14(21)10-12-15/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3/t17-,19+/m0/s1
InChIKeyCXXFMYGNCYGUHB-PKOBYXMFSA-N
MW340.40 g/mol
LogP3.73
Rot. Bonds4

About (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686335) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686335
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCOc1ccccc1[C@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2CCCN21
InChIInChI=1S/C20H21FN2O2/c1-2-25-18-8-4-3-6-16(18)19-22-13-5-7-17(22)20(24)23(19)15-11-9-14(21)10-12-15/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3/t17-,19+/m0/s1
InChIKeyCXXFMYGNCYGUHB-PKOBYXMFSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686335) is (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CCOc1ccccc1[C@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2CCCN21.
What is the InChIKey of (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is CXXFMYGNCYGUHB-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-2-25-18-8-4-3-6-16(18)19-22-13-5-7-17(22)20(24)23(19)15-11-9-14(21)10-12-15/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3/t17-,19+/m0/s1.
What are the key properties of (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 340.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).