7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C30H32FN4O4+ — CID 169488819

About 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 169488819) has the molecular formula C30H32FN4O4+ and a molecular weight of 531.61 g/mol. Its IUPAC name is 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 169488819
• Molecular Formula: C30H32FN4O4+
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: COc1cc(CN2CCOc3c(cc(Cn4cc[n+](C)c4N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
• InChI: InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/p+1
• InChIKey: KLFBZLMEAVVEOS-UHFFFAOYSA-O
• XLogP: 4.11
• TPSA: 82.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 169488819) is 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cc(CN2CCOc3c(cc(Cn4cc[n+](C)c4N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1.

What is the InChIKey of 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is KLFBZLMEAVVEOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/p+1.

What are the key properties of 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 531.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 169488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).