4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C₂₉H₂₅FN₄O₂ — CID 172532634

About 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532634) has the molecular formula C₂₉H₂₅FN₄O₂ and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 172532634
• Molecular Formula: C₂₉H₂₅FN₄O₂
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.20
• IUPAC Name: 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: Cc1cccc2ccnc(N(C(=O)c3ccc(-c4onc5ccccc45)cc3F)[C@@H]3CCCNC3)c12
• InChI: InChI=1S/C29H25FN4O2/c1-18-6-4-7-19-13-15-32-28(26(18)19)34(21-8-5-14-31-17-21)29(35)22-12-11-20(16-24(22)30)27-23-9-2-3-10-25(23)33-36-27/h2-4,6-7,9-13,15-16,21,31H,5,8,14,17H2,1H3/t21-/m1/s1
• InChIKey: RDIJLQGELWCANI-OAQYLSRUSA-N
• XLogP: 5.89
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The IUPAC name of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532634) is 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

What is the SMILES notation for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The canonical SMILES for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(-c4onc5ccccc45)cc3F)[C@@H]3CCCNC3)c12.

What is the InChIKey of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The InChIKey is RDIJLQGELWCANI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-6-4-7-19-13-15-32-28(26(18)19)34(21-8-5-14-31-17-21)29(35)22-12-11-20(16-24(22)30)27-23-9-2-3-10-25(23)33-36-27/h2-4,6-7,9-13,15-16,21,31H,5,8,14,17H2,1H3/t21-/m1/s1.

What are the key properties of 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172532634 — identifiers, structure, computed properties (public domain)

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