5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

C36H43FN4O5 — CID 118454804

About 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 118454804) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• PubChem CID: 118454804
• Molecular Formula: C36H43FN4O5
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.32
• IUPAC Name: 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• SMILES: C[C@H]1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(C4CCC4)ccc3c2)C1
• InChI: InChI=1S/C36H43FN4O5/c1-23-17-34(42)40(21-23)22-25-19-32(37)31(35(43)38-26-8-12-39(13-9-26)27-10-15-45-16-11-27)20-33(25)46-29-5-6-30-24(18-29)7-14-41(36(30)44)28-3-2-4-28/h5-7,14,18-20,23,26-28H,2-4,8-13,15-17,21-22H2,1H3,(H,38,43)/t23-/m0/s1
• InChIKey: PUJGQVNUDCASRY-QHCPKHFHSA-N
• XLogP: 5.40
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The IUPAC name of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 118454804) is 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The canonical SMILES for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is C[C@H]1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(C4CCC4)ccc3c2)C1.

What is the InChIKey of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The InChIKey is PUJGQVNUDCASRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-23-17-34(42)40(21-23)22-25-19-32(37)31(35(43)38-26-8-12-39(13-9-26)27-10-15-45-16-11-27)20-33(25)46-29-5-6-30-24(18-29)7-14-41(36(30)44)28-3-2-4-28/h5-7,14,18-20,23,26-28H,2-4,8-13,15-17,21-22H2,1H3,(H,38,43)/t23-/m0/s1.

What are the key properties of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 630.76 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 118454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).