3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide

C21H19ClFN3O3 — CID 46597208

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C21H19ClFN3O3/c1-21-11-9-18(28)26(21)16-8-3-2-5-13(16)20(29)25(21)12-10-17(27)24-15-7-4-6-14(22)19(15)23/h2-8H,9-12H2,1H3,(H,24,27)
InChIKeyRTRUUEVITSBPEX-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.81
Rot. Bonds4

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

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide (PubChem CID 46597208) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
PubChem CID46597208
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C21H19ClFN3O3/c1-21-11-9-18(28)26(21)16-8-3-2-5-13(16)20(29)25(21)12-10-17(27)24-15-7-4-6-14(22)19(15)23/h2-8H,9-12H2,1H3,(H,24,27)
InChIKeyRTRUUEVITSBPEX-UHFFFAOYSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide
CID 95134994
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
CID 55605119
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 52658928
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3,4-diethoxyphenyl)propanamide
CID 46438756
3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
CID 51872736
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55766181
N-(3-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9146166

Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide (CID 46597208) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide?
The InChIKey is RTRUUEVITSBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-21-11-9-18(28)26(21)16-8-3-2-5-13(16)20(29)25(21)12-10-17(27)24-15-7-4-6-14(22)19(15)23/h2-8H,9-12H2,1H3,(H,24,27).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide has a molecular weight of 415.85 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 46597208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).