2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide

C22H19ClF3N3O4 — CID 55583934

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C22H19ClF3N3O4/c1-21-9-8-19(31)29(21)16-5-3-2-4-14(16)20(32)28(21)11-18(30)27-15-10-13(23)6-7-17(15)33-12-22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,30)
InChIKeyDEWVUSIDSAPMKG-UHFFFAOYSA-N
MW481.86 g/mol
LogP4.22
Rot. Bonds5

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

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 55583934) has the molecular formula C22H19ClF3N3O4 and a molecular weight of 481.86 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID55583934
Molecular FormulaC22H19ClF3N3O4
Molecular Weight481.86 g/mol
Exact Mass481.10
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C22H19ClF3N3O4/c1-21-9-8-19(31)29(21)16-5-3-2-4-14(16)20(32)28(21)11-18(30)27-15-10-13(23)6-7-17(15)33-12-22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,30)
InChIKeyDEWVUSIDSAPMKG-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
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-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 55605137
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
2-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]phenyl]acetamide
CID 55670080
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 55607367
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
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
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-[(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
N'-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]pyridine-2-carbohydrazide
CID 55578331

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-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 55583934) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is DEWVUSIDSAPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4/c1-21-9-8-19(31)29(21)16-5-3-2-4-14(16)20(32)28(21)11-18(30)27-15-10-13(23)6-7-17(15)33-12-22(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,30).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 481.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 55583934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).