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

C25H19F2N3O3 — CID 42891612

IUPAC4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)Nc2ccc(F)c(F)c2)N1Cc1ccccc1
InChIInChI=1S/C25H19F2N3O3/c26-19-11-10-17(14-20(19)27)28-24(33)25-13-12-22(31)30(25)21-9-5-4-8-18(21)23(32)29(25)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,28,33)
InChIKeyUMCKGRIFPBKTTL-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.08
Rot. Bonds4

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

4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 42891612) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID42891612
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Name4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)Nc2ccc(F)c(F)c2)N1Cc1ccccc1
InChIInChI=1S/C25H19F2N3O3/c26-19-11-10-17(14-20(19)27)28-24(33)25-13-12-22(31)30(25)21-9-5-4-8-18(21)23(32)29(25)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,28,33)
InChIKeyUMCKGRIFPBKTTL-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 42891612) is 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is O=C1c2ccccc2N2C(=O)CCC2(C(=O)Nc2ccc(F)c(F)c2)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is UMCKGRIFPBKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c26-19-11-10-17(14-20(19)27)28-24(33)25-13-12-22(31)30(25)21-9-5-4-8-18(21)23(32)29(25)15-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,28,33).
What are the key properties of 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 42891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).