2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide

C20H17F2N3O3 — CID 55604936

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O3/c1-20-10-9-17(27)25(20)15-8-3-2-5-12(15)19(28)24(20)11-16(26)23-18-13(21)6-4-7-14(18)22/h2-8H,9-11H2,1H3,(H,23,26)
InChIKeyDHJLLTJIFZLZTN-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.90
Rot. Bonds3

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide (PubChem CID 55604936) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
PubChem CID55604936
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H17F2N3O3/c1-20-10-9-17(27)25(20)15-8-3-2-5-12(15)19(28)24(20)11-16(26)23-18-13(21)6-4-7-14(18)22/h2-8H,9-11H2,1H3,(H,23,26)
InChIKeyDHJLLTJIFZLZTN-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 166190560
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
2-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]phenyl]acetamide
CID 55670080
methyl 5-[[2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 39103573
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 55605838
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide
CID 55606934
N-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 55868464
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
CID 42956849
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide (CID 55604936) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide?
The InChIKey is DHJLLTJIFZLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-20-10-9-17(27)25(20)15-8-3-2-5-12(15)19(28)24(20)11-16(26)23-18-13(21)6-4-7-14(18)22/h2-8H,9-11H2,1H3,(H,23,26).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide has a molecular weight of 385.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 55604936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).