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

C14H15F3N2O2 — CID 71605171

IUPAC3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
SMILESCCC12CC(O)(C(F)(F)F)C(=O)N1Cc1ccccc1N2
InChIInChI=1S/C14H15F3N2O2/c1-2-12-8-13(21,14(15,16)17)11(20)19(12)7-9-5-3-4-6-10(9)18-12/h3-6,18,21H,2,7-8H2,1H3
InChIKeyTUSHGZWMAXAUBK-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.24
Rot. Bonds1

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

3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one (PubChem CID 71605171) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
PubChem CID71605171
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
SMILESCCC12CC(O)(C(F)(F)F)C(=O)N1Cc1ccccc1N2
InChIInChI=1S/C14H15F3N2O2/c1-2-12-8-13(21,14(15,16)17)11(20)19(12)7-9-5-3-4-6-10(9)18-12/h3-6,18,21H,2,7-8H2,1H3
InChIKeyTUSHGZWMAXAUBK-UHFFFAOYSA-N
XLogP2.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3a-phenyl-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one
CID 78129972
(2R,3aR)-2-hydroxy-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 102205150
(2R,3R,3aS)-2-hydroxy-3-phenyl-2-(trifluoromethyl)-3,3a,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 71605341
(2S,3aR)-3a-methyl-2-phenyl-2,3,4,9-tetrahydropyrrolo[2,1-b]quinazolin-1-one
CID 46929900
ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
CID 155982691
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
3-(2,6-diethylphenyl)-1,4-dihydroquinazolin-2-one
CID 11425997
5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride
CID 171687873
(2-methyl-3,4-dihydro-1H-quinolin-2-yl)methanol
CID 19963231
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
3-(butan-2-ylideneamino)-1,4-dihydroquinazolin-2-one
CID 139774664

Frequently Asked Questions

What is the IUPAC name of 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one (CID 71605171) is 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one is CCC12CC(O)(C(F)(F)F)C(=O)N1Cc1ccccc1N2.
What is the InChIKey of 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
The InChIKey is TUSHGZWMAXAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-12-8-13(21,14(15,16)17)11(20)19(12)7-9-5-3-4-6-10(9)18-12/h3-6,18,21H,2,7-8H2,1H3.
What are the key properties of 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one?
3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one has a molecular weight of 300.28 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-2-hydroxy-2-(trifluoromethyl)-4,9-dihydro-3H-pyrrolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 71605171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).