8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid

C26H28FN5O4 — CID 66684521

About 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid

8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid (PubChem CID 66684521) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
• PubChem CID: 66684521
• Molecular Formula: C26H28FN5O4
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3cccc(F)c3)nc1-2)C1(N)CNC1
• InChI: InChI=1S/C26H28FN5O4/c1-25(2,3)36-24(35)18(26(28)11-29-12-26)21-17(23(33)34)16-8-7-14-10-30-22(32-19(14)20(16)31-21)13-5-4-6-15(27)9-13/h4-6,9-10,18,29,31H,7-8,11-12,28H2,1-3H3,(H,33,34)
• InChIKey: JPBXITYDQPOLHS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?

The IUPAC name of 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid (CID 66684521) is 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid.

What is the SMILES notation for 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?

The canonical SMILES for 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid is CC(C)(C)OC(=O)C(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3cccc(F)c3)nc1-2)C1(N)CNC1.

What is the InChIKey of 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?

The InChIKey is JPBXITYDQPOLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-25(2,3)36-24(35)18(26(28)11-29-12-26)21-17(23(33)34)16-8-7-14-10-30-22(32-19(14)20(16)31-21)13-5-4-6-15(27)9-13/h4-6,9-10,18,29,31H,7-8,11-12,28H2,1-3H3,(H,33,34).

What are the key properties of 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid?

8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(3-aminoazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(3-fluorophenyl)-6,9-dihydro-5H-pyrrolo[3,2-h]quinazoline-7-carboxylic acid is sourced from PubChem (CID 66684521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).