N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide

C21H18ClFIN3O — CID 172532980

About N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide

N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532980) has the molecular formula C21H18ClFIN3O and a molecular weight of 509.75 g/mol. Its IUPAC name is N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 172532980
• Molecular Formula: C21H18ClFIN3O
• Molecular Weight: 509.75 g/mol
• Exact Mass: 509.02
• IUPAC Name: N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: O=C(c1ccc(I)cc1F)N(c1nccc2cccc(Cl)c12)[C@@H]1CCCNC1
• InChI: InChI=1S/C21H18ClFIN3O/c22-17-5-1-3-13-8-10-26-20(19(13)17)27(15-4-2-9-25-12-15)21(28)16-7-6-14(24)11-18(16)23/h1,3,5-8,10-11,15,25H,2,4,9,12H2/t15-/m1/s1
• InChIKey: ZVJNMWWPHBIAEP-OAHLLOKOSA-N
• XLogP: 5.03
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.75
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide (CID 172532980) is N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide.

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

The canonical SMILES for N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide is O=C(c1ccc(I)cc1F)N(c1nccc2cccc(Cl)c12)[C@@H]1CCCNC1.

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

The InChIKey is ZVJNMWWPHBIAEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18ClFIN3O/c22-17-5-1-3-13-8-10-26-20(19(13)17)27(15-4-2-9-25-12-15)21(28)16-7-6-14(24)11-18(16)23/h1,3,5-8,10-11,15,25H,2,4,9,12H2/t15-/m1/s1.

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

N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 509.75 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).