(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

C18H15F3N2O2 — CID 71605341

IUPAC(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESO=C1N2Cc3ccccc3N[C@@H]2[C@@H](c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)17(25)14(11-6-2-1-3-7-11)15-22-13-9-5-4-8-12(13)10-23(15)16(17)24/h1-9,14-15,22,25H,10H2/t14-,15+,17-/m1/s1
InChIKeyXHXBESINRABRJZ-HLLBOEOZSA-N
MW348.32 g/mol
LogP2.86
Rot. Bonds1

About (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one

(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (PubChem CID 71605341) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
PubChem CID71605341
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
SMILESO=C1N2Cc3ccccc3N[C@@H]2[C@@H](c2ccccc2)[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)17(25)14(11-6-2-1-3-7-11)15-22-13-9-5-4-8-12(13)10-23(15)16(17)24/h1-9,14-15,22,25H,10H2/t14-,15+,17-/m1/s1
InChIKeyXHXBESINRABRJZ-HLLBOEOZSA-N
XLogP2.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one (CID 71605341) is (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is O=C1N2Cc3ccccc3N[C@@H]2[C@@H](c2ccccc2)[C@]1(O)C(F)(F)F.
What is the InChIKey of (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is XHXBESINRABRJZ-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)17(25)14(11-6-2-1-3-7-11)15-22-13-9-5-4-8-12(13)10-23(15)16(17)24/h1-9,14-15,22,25H,10H2/t14-,15+,17-/m1/s1.
What are the key properties of (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one?
(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 348.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 71605341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).