4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

C21H26F3N3O3 — CID 52638177

IUPAC4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C
InChIInChI=1S/C21H26F3N3O3/c1-3-12-25(14-21(22,23)24)17(28)9-6-13-26-19(30)15-7-4-5-8-16(15)27-18(29)10-11-20(26,27)2/h4-5,7-8H,3,6,9-14H2,1-2H3/t20-/m0/s1
InChIKeyLAVPNQDUCQNJRR-FQEVSTJZSA-N
MW425.45 g/mol
LogP3.57
Rot. Bonds7

About 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide

4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 52638177) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID52638177
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C
InChIInChI=1S/C21H26F3N3O3/c1-3-12-25(14-21(22,23)24)17(28)9-6-13-26-19(30)15-7-4-5-8-16(15)27-18(29)10-11-20(26,27)2/h4-5,7-8H,3,6,9-14H2,1-2H3/t20-/m0/s1
InChIKeyLAVPNQDUCQNJRR-FQEVSTJZSA-N
XLogP3.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (CID 52638177) is 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is CCCN(CC(F)(F)F)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C.
What is the InChIKey of 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is LAVPNQDUCQNJRR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-3-12-25(14-21(22,23)24)17(28)9-6-13-26-19(30)15-7-4-5-8-16(15)27-18(29)10-11-20(26,27)2/h4-5,7-8H,3,6,9-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 425.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 52638177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).