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

C27H33ClFN3O4 — CID 172536574

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

N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 172536574) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-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-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 172536574
• Molecular Formula: C27H33ClFN3O4
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-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)C(F)C2)COCC1O
• InChI: InChI=1S/C27H33ClFN3O4/c1-26(15-36-14-23(26)33)32-5-2-18(22(29)13-32)19-8-16-10-24(30-12-17(16)9-21(19)28)31-25(34)20-11-27(20)3-6-35-7-4-27/h8-10,12,18,20,22-23,33H,2-7,11,13-15H2,1H3,(H,30,31,34)
• InChIKey: GFPQELAWRDFLPI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-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-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 172536574) is N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-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-[3-fluoro-1-(4-hydroxy-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-[3-fluoro-1-(4-hydroxy-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)C(F)C2)COCC1O.

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

The InChIKey is GFPQELAWRDFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-26(15-36-14-23(26)33)32-5-2-18(22(29)13-32)19-8-16-10-24(30-12-17(16)9-21(19)28)31-25(34)20-11-27(20)3-6-35-7-4-27/h8-10,12,18,20,22-23,33H,2-7,11,13-15H2,1H3,(H,30,31,34).

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

N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172536574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).