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

C18H16ClFN2O — CID 71686334

IUPAC(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@@H](c2cccc(Cl)c2)N1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1
InChIKeyDHRPDKSOYBHBLZ-DLBZAZTESA-N
MW330.79 g/mol
LogP3.99
Rot. Bonds2

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

(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686334) has the molecular formula C18H16ClFN2O and a molecular weight of 330.79 g/mol. Its IUPAC name is (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686334
Molecular FormulaC18H16ClFN2O
Molecular Weight330.79 g/mol
Exact Mass330.09
IUPAC Name(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@@H](c2cccc(Cl)c2)N1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1
InChIKeyDHRPDKSOYBHBLZ-DLBZAZTESA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686334) is (3R,7aS)-3-(3-chlorophenyl)-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-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1[C@@H]2CCCN2[C@@H](c2cccc(Cl)c2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is DHRPDKSOYBHBLZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H16ClFN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1.
What are the key properties of (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 330.79 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).