3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C37H45FN4O4 — CID 118095598

About 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 118095598) has the molecular formula C37H45FN4O4 and a molecular weight of 628.79 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 118095598
• Molecular Formula: C37H45FN4O4
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.34
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c32)c1C)C1CCOCC1
• InChI: InChI=1S/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
• InChIKey: FUYGRYVZMCQDEP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 118095598) is 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c32)c1C)C1CCOCC1.

What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is FUYGRYVZMCQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44).

What are the key properties of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 628.79 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 118095598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).