6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide

C25H21ClN4O3 — CID 135186822

About 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide

6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide (PubChem CID 135186822) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 135186822
• Molecular Formula: C25H21ClN4O3
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.13
• IUPAC Name: 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCCCO2)c1ccc(Nc2nccc3ccc(Cl)cc23)nc1
• InChI: InChI=1S/C25H21ClN4O3/c26-19-5-3-17-8-9-27-24(20(17)13-19)30-23-7-4-18(15-28-23)25(31)29-14-16-2-6-21-22(12-16)33-11-1-10-32-21/h2-9,12-13,15H,1,10-11,14H2,(H,29,31)(H,27,28,30)
• InChIKey: VZUFTKAUFQHXHM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide (CID 135186822) is 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCCCO2)c1ccc(Nc2nccc3ccc(Cl)cc23)nc1.

What is the InChIKey of 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide?

The InChIKey is VZUFTKAUFQHXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c26-19-5-3-17-8-9-27-24(20(17)13-19)30-23-7-4-18(15-28-23)25(31)29-14-16-2-6-21-22(12-16)33-11-1-10-32-21/h2-9,12-13,15H,1,10-11,14H2,(H,29,31)(H,27,28,30).

What are the key properties of 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide?

6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135186822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).