2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

C20H25F3N4O2 — CID 170364125

About 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (PubChem CID 170364125) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• PubChem CID: 170364125
• Molecular Formula: C20H25F3N4O2
• Molecular Weight: 410.44 g/mol
• Exact Mass: 410.19
• IUPAC Name: 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• SMILES: CC1C(F)CN1c1nc(N2CC3CC(C2)C3CC(=O)O)c2c(n1)C(F)(F)CCC2
• InChI: InChI=1S/C20H25F3N4O2/c1-10-15(21)9-27(10)19-24-17-13(3-2-4-20(17,22)23)18(25-19)26-7-11-5-12(8-26)14(11)6-16(28)29/h10-12,14-15H,2-9H2,1H3,(H,28,29)
• InChIKey: GNKNUBYYSVSSNH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.44
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The IUPAC name of 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (CID 170364125) is 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

What is the SMILES notation for 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The canonical SMILES for 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is CC1C(F)CN1c1nc(N2CC3CC(C2)C3CC(=O)O)c2c(n1)C(F)(F)CCC2.

What is the InChIKey of 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The InChIKey is GNKNUBYYSVSSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-10-15(21)9-27(10)19-24-17-13(3-2-4-20(17,22)23)18(25-19)26-7-11-5-12(8-26)14(11)6-16(28)29/h10-12,14-15H,2-9H2,1H3,(H,28,29).

What are the key properties of 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid has a molecular weight of 410.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is sourced from PubChem (CID 170364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).