1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

C27H33F3N2O3 — CID 140870607

About 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (PubChem CID 140870607) has the molecular formula C27H33F3N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
• PubChem CID: 140870607
• Molecular Formula: C27H33F3N2O3
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
• SMILES: [3H]OCC(F)(F)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(C(C)=O)cc2C[C@H]1C
• InChI: InChI=1S/C27H33F3N2O3/c1-18-11-23-12-22(19(2)34)5-8-25(23)26(32(18)16-27(29,30)17-33)21-3-6-24(7-4-21)35-10-9-31-14-20(13-28)15-31/h3-8,12,18,20,26,33H,9-11,13-17H2,1-2H3/t18-,26-/m1/s1/i33T
• InChIKey: QCHUCQIQMVKSPC-DHVHEVEZSA-N
• XLogP: 4.13
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The IUPAC name of 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (CID 140870607) is 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

What is the SMILES notation for 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The canonical SMILES for 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is [3H]OCC(F)(F)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(C(C)=O)cc2C[C@H]1C.

What is the InChIKey of 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

The InChIKey is QCHUCQIQMVKSPC-DHVHEVEZSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-18-11-23-12-22(19(2)34)5-8-25(23)26(32(18)16-27(29,30)17-33)21-3-6-24(7-4-21)35-10-9-31-14-20(13-28)15-31/h3-8,12,18,20,26,33H,9-11,13-17H2,1-2H3/t18-,26-/m1/s1/i33T.

What are the key properties of 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?

1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone has a molecular weight of 492.57 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is sourced from PubChem (CID 140870607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).