1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine

C31H30FN5OS — CID 59586137

About 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine

1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 59586137) has the molecular formula C31H30FN5OS and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine
• PubChem CID: 59586137
• Molecular Formula: C31H30FN5OS
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine
• SMILES: Cc1nc(CN(C)C)nc(N2CCOc3ccc(-c4ccc5scnc5c4)cc3C2)c1Cc1ccc(F)cc1
• InChI: InChI=1S/C31H30FN5OS/c1-20-26(14-21-4-8-25(32)9-5-21)31(35-30(34-20)18-36(2)3)37-12-13-38-28-10-6-22(15-24(28)17-37)23-7-11-29-27(16-23)33-19-39-29/h4-11,15-16,19H,12-14,17-18H2,1-3H3
• InChIKey: HVEVXODMTJWTBR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 54.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine (CID 59586137) is 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine is Cc1nc(CN(C)C)nc(N2CCOc3ccc(-c4ccc5scnc5c4)cc3C2)c1Cc1ccc(F)cc1.

What is the InChIKey of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine?

The InChIKey is HVEVXODMTJWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5OS/c1-20-26(14-21-4-8-25(32)9-5-21)31(35-30(34-20)18-36(2)3)37-12-13-38-28-10-6-22(15-24(28)17-37)23-7-11-29-27(16-23)33-19-39-29/h4-11,15-16,19H,12-14,17-18H2,1-3H3.

What are the key properties of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine?

1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 539.68 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59586137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).