[5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone

C30H28F3N3O2 — CID 69207300

About [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone

[5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (PubChem CID 69207300) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
• PubChem CID: 69207300
• Molecular Formula: C30H28F3N3O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.21
• IUPAC Name: [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
• SMILES: O=C(c1ccc(F)cc1)N1CCc2c(F)cccc2C1CCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C30H28F3N3O2/c31-21-6-4-20(5-7-21)30(37)36-17-12-23-24(2-1-3-26(23)33)27(36)13-16-35-14-10-19(11-15-35)29-25-9-8-22(32)18-28(25)38-34-29/h1-9,18-19,27H,10-17H2
• InChIKey: ZAMCFBWYNWLBBF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (CID 69207300) is [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCc2c(F)cccc2C1CCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?

The InChIKey is ZAMCFBWYNWLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c31-21-6-4-20(5-7-21)30(37)36-17-12-23-24(2-1-3-26(23)33)27(36)13-16-35-14-10-19(11-15-35)29-25-9-8-22(32)18-28(25)38-34-29/h1-9,18-19,27H,10-17H2.

What are the key properties of [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?

[5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 519.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 69207300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).