N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C27H33ClFN3O3 — CID 172536865

About N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 172536865) has the molecular formula C27H33ClFN3O3 and a molecular weight of 502.03 g/mol. Its IUPAC name is N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 172536865
• Molecular Formula: C27H33ClFN3O3
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: CC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3Cl)CC2)COCC1F
• InChI: InChI=1S/C27H33ClFN3O3/c1-26(16-35-15-23(26)29)32-6-2-17(3-7-32)20-10-18-12-24(30-14-19(18)11-22(20)28)31-25(33)21-13-27(21)4-8-34-9-5-27/h10-12,14,17,21,23H,2-9,13,15-16H2,1H3,(H,30,31,33)
• InChIKey: JQGOYNJPAXPBJZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 172536865) is N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CC1(N2CCC(c3cc4cc(NC(=O)C5CC56CCOCC6)ncc4cc3Cl)CC2)COCC1F.

What is the InChIKey of N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The InChIKey is JQGOYNJPAXPBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O3/c1-26(16-35-15-23(26)29)32-6-2-17(3-7-32)20-10-18-12-24(30-14-19(18)11-22(20)28)31-25(33)21-13-27(21)4-8-34-9-5-27/h10-12,14,17,21,23H,2-9,13,15-16H2,1H3,(H,30,31,33).

What are the key properties of N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 502.03 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).