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

C20H21FN2O3 — CID 71686322

IUPAC(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc([C@H]2N(c3ccc(F)cc3)C(=O)[C@@H]3CCCN32)cc1OC
InChIInChI=1S/C20H21FN2O3/c1-25-17-10-5-13(12-18(17)26-2)19-22-11-3-4-16(22)20(24)23(19)15-8-6-14(21)7-9-15/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1
InChIKeySZAFNNSGDHBWKJ-QFBILLFUSA-N
MW356.40 g/mol
LogP3.35
Rot. Bonds4

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

(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686322) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686322
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc([C@H]2N(c3ccc(F)cc3)C(=O)[C@@H]3CCCN32)cc1OC
InChIInChI=1S/C20H21FN2O3/c1-25-17-10-5-13(12-18(17)26-2)19-22-11-3-4-16(22)20(24)23(19)15-8-6-14(21)7-9-15/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1
InChIKeySZAFNNSGDHBWKJ-QFBILLFUSA-N
XLogP3.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686322) is (3R,7aS)-3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc([C@H]2N(c3ccc(F)cc3)C(=O)[C@@H]3CCCN32)cc1OC.
What is the InChIKey of (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is SZAFNNSGDHBWKJ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-25-17-10-5-13(12-18(17)26-2)19-22-11-3-4-16(22)20(24)23(19)15-8-6-14(21)7-9-15/h5-10,12,16,19H,3-4,11H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 356.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).