1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C32H30F2N4O2 — CID 71602878

About 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602878) has the molecular formula C32H30F2N4O2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• PubChem CID: 71602878
• Molecular Formula: C32H30F2N4O2
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.23
• IUPAC Name: 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
• SMILES: CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC(F)(F)C6)c5c4c3)ccc2C1
• InChI: InChI=1S/C32H30F2N4O2/c1-36-13-11-24-17-22(7-8-25(24)19-36)23-9-10-27-26(18-23)29-30(40-27)28(21-5-3-2-4-6-21)35-31(39)38(29)16-15-37-14-12-32(33,34)20-37/h2-10,17-18H,11-16,19-20H2,1H3
• InChIKey: ZXMABQSFPFLMFD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602878) is 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC(F)(F)C6)c5c4c3)ccc2C1.

What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

The InChIKey is ZXMABQSFPFLMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-36-13-11-24-17-22(7-8-25(24)19-36)23-9-10-27-26(18-23)29-30(40-27)28(21-5-3-2-4-6-21)35-31(39)38(29)16-15-37-14-12-32(33,34)20-37/h2-10,17-18H,11-16,19-20H2,1H3.

What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?

1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 540.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).