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

C19H21F3N4O4 — CID 52658928

IUPAC3-[(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
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N4O4/c1-18-8-6-16(29)26(18)13-5-3-2-4-12(13)17(30)25(18)9-7-14(27)23-10-15(28)24-11-19(20,21)22/h2-5H,6-11H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyHGAWRFFRVCCGPY-SFHVURJKSA-N
MW426.40 g/mol
LogP1.17
Rot. Bonds6

About 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

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 (PubChem CID 52658928) has the molecular formula C19H21F3N4O4 and a molecular weight of 426.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID52658928
Molecular FormulaC19H21F3N4O4
Molecular Weight426.40 g/mol
Exact Mass426.15
IUPAC Name3-[(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
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C19H21F3N4O4/c1-18-8-6-16(29)26(18)13-5-3-2-4-12(13)17(30)25(18)9-7-14(27)23-10-15(28)24-11-19(20,21)22/h2-5H,6-11H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyHGAWRFFRVCCGPY-SFHVURJKSA-N
XLogP1.17
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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2,3-Dihydro-2-methyl-4(1H)-quinazolinone
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3-ethylquinazoline-2,4(1H,3H)-dione
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CID 53393916
1-{2-[((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-propylcyclohexyl)-2-oxopyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)phenyl}-3-ethylurea
CID 68767049
3-Butyl-2-hydroxyquinazolin-4(3h)-one
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CID 145704745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HGAWRFFRVCCGPY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F3N4O4/c1-18-8-6-16(29)26(18)13-5-3-2-4-12(13)17(30)25(18)9-7-14(27)23-10-15(28)24-11-19(20,21)22/h2-5H,6-11H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52658928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).