N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide

C27H30F3N7O4 — CID 155382305

About N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide

N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide (PubChem CID 155382305) has the molecular formula C27H30F3N7O4 and a molecular weight of 573.58 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide.

Molecular Properties

• Compound Name: N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide
• PubChem CID: 155382305
• Molecular Formula: C27H30F3N7O4
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide
• SMILES: [H]/N=C/N(Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O)/C(N)=N/C
• InChI: InChI=1S/C27H30F3N7O4/c1-33-26(32)37(15-31)13-17-9-20(22-14-35(2)34-24(22)27(28,29)30)23-21(10-17)25(38)36(5-6-41-23)12-16-7-18(39-3)11-19(8-16)40-4/h7-11,14-15,31H,5-6,12-13H2,1-4H3,(H2,32,33)/b31-15+
• InChIKey: ZHFHZBFQXIITFD-IBBHUPRXSA-N
• XLogP: 3.51
• TPSA: 131.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide?

The IUPAC name of N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide (CID 155382305) is N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide.

What is the SMILES notation for N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide?

The canonical SMILES for N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide is [H]/N=C/N(Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)OCCN(Cc1cc(OC)cc(OC)c1)C2=O)/C(N)=N/C.

What is the InChIKey of N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide?

The InChIKey is ZHFHZBFQXIITFD-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H30F3N7O4/c1-33-26(32)37(15-31)13-17-9-20(22-14-35(2)34-24(22)27(28,29)30)23-21(10-17)25(38)36(5-6-41-23)12-16-7-18(39-3)11-19(8-16)40-4/h7-11,14-15,31H,5-6,12-13H2,1-4H3,(H2,32,33)/b31-15+.

What are the key properties of N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide?

N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide has a molecular weight of 573.58 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,5-dimethoxyphenyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl]methyl]-N-(N'-methylcarbamimidoyl)methanimidamide is sourced from PubChem (CID 155382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).