2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C21H28F2N4O2 — CID 154663255

About 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 154663255) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• PubChem CID: 154663255
• Molecular Formula: C21H28F2N4O2
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.22
• IUPAC Name: 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• SMILES: C[C@@H]1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)c2c(n1)C(F)(F)CCC2
• InChI: InChI=1S/C21H28F2N4O2/c1-12-5-2-3-8-27(12)20-24-18-13(6-4-7-21(18,22)23)19(25-20)26-10-15-14(9-17(28)29)16(15)11-26/h12,14-16H,2-11H2,1H3,(H,28,29)/t12-,14?,15?,16?/m1/s1
• InChIKey: WIXIQRMQGANRPW-YTIJQFLQSA-N
• XLogP: 3.44
• 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	406.48
LogP ≤ 5	3.44
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-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The IUPAC name of 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 154663255) is 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

What is the SMILES notation for 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The canonical SMILES for 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@@H]1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)c2c(n1)C(F)(F)CCC2.

What is the InChIKey of 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The InChIKey is WIXIQRMQGANRPW-YTIJQFLQSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-12-5-2-3-8-27(12)20-24-18-13(6-4-7-21(18,22)23)19(25-20)26-10-15-14(9-17(28)29)16(15)11-26/h12,14-16H,2-11H2,1H3,(H,28,29)/t12-,14?,15?,16?/m1/s1.

What are the key properties of 2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 3.44, 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-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 154663255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).