[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H19FN2O5 — CID 8510233

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C22H19FN2O5/c1-2-24-20(28)15-8-4-6-10-17(15)25-19(27)11-12-22(24,25)21(29)30-13-18(26)14-7-3-5-9-16(14)23/h3-10H,2,11-13H2,1H3/t22-/m0/s1
InChIKeySLPANMBVTGNQEU-QFIPXVFZSA-N
MW410.40 g/mol
LogP2.55
Rot. Bonds5

About [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8510233) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8510233
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C22H19FN2O5/c1-2-24-20(28)15-8-4-6-10-17(15)25-19(27)11-12-22(24,25)21(29)30-13-18(26)14-7-3-5-9-16(14)23/h3-10H,2,11-13H2,1H3/t22-/m0/s1
InChIKeySLPANMBVTGNQEU-QFIPXVFZSA-N
XLogP2.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
(2,3-difluorophenyl)methyl (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477734
(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477733
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510350
[2-(2-methylanilino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510201
cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510320
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 11929105
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510344
phenacyl (3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123832
phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123831

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8510233) is [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SLPANMBVTGNQEU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-2-24-20(28)15-8-4-6-10-17(15)25-19(27)11-12-22(24,25)21(29)30-13-18(26)14-7-3-5-9-16(14)23/h3-10H,2,11-13H2,1H3/t22-/m0/s1.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).