4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide

C28H30FN3O3 — CID 42869763

About 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide

4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42869763) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 42869763
• Molecular Formula: C28H30FN3O3
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCN(Cc2ccc(C(C)C)cc2)C1=O
• InChI: InChI=1S/C28H30FN3O3/c1-19(2)21-7-5-20(6-8-21)18-31-15-4-16-32(28(31)34)25-17-24(13-14-26(25)35-3)30-27(33)22-9-11-23(29)12-10-22/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,30,33)
• InChIKey: MLHFKBWPGBLKPA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 42869763) is 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide is COc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCN(Cc2ccc(C(C)C)cc2)C1=O.

What is the InChIKey of 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

The InChIKey is MLHFKBWPGBLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19(2)21-7-5-20(6-8-21)18-31-15-4-16-32(28(31)34)25-17-24(13-14-26(25)35-3)30-27(33)22-9-11-23(29)12-10-22/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,30,33).

What are the key properties of 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide?

4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 475.56 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).