4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C23H22F3N3O3 — CID 139003142

IUPAC4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H22F3N3O3/c1-27(14-13-23(24,25)26)21(32)22-12-11-19(30)29(22)18-10-6-5-9-17(18)20(31)28(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyYGGZCNPLCUSXIA-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.58
Rot. Bonds5

About 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 139003142) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID139003142
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H22F3N3O3/c1-27(14-13-23(24,25)26)21(32)22-12-11-19(30)29(22)18-10-6-5-9-17(18)20(31)28(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyYGGZCNPLCUSXIA-UHFFFAOYSA-N
XLogP3.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 139003142) is 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CN(CCC(F)(F)F)C(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is YGGZCNPLCUSXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-27(14-13-23(24,25)26)21(32)22-12-11-19(30)29(22)18-10-6-5-9-17(18)20(31)28(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 139003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).