2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one

C18H15F3N2O2 — CID 78129972

IUPAC2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
SMILESO=C1N2Cc3ccccc3NC2(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)16(25)11-17(13-7-2-1-3-8-13)22-14-9-5-4-6-12(14)10-23(17)15(16)24/h1-9,22,25H,10-11H2
InChIKeyXNHKOSAOHOJFKT-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.99
Rot. Bonds1

About 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one

2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one (PubChem CID 78129972) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
PubChem CID78129972
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
SMILESO=C1N2Cc3ccccc3NC2(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)16(25)11-17(13-7-2-1-3-8-13)22-14-9-5-4-6-12(14)10-23(17)15(16)24/h1-9,22,25H,10-11H2
InChIKeyXNHKOSAOHOJFKT-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one (CID 78129972) is 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one is O=C1N2Cc3ccccc3NC2(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is XNHKOSAOHOJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)16(25)11-17(13-7-2-1-3-8-13)22-14-9-5-4-6-12(14)10-23(17)15(16)24/h1-9,22,25H,10-11H2.
What are the key properties of 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 348.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 78129972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).