3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid

C33H39FN4O5 — CID 175854304

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid (PubChem CID 175854304) has the molecular formula C33H39FN4O5 and a molecular weight of 590.70 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid.

Molecular Properties

• Compound Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
• PubChem CID: 175854304
• Molecular Formula: C33H39FN4O5
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.29
• IUPAC Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2ccc(F)cc2O1.O=CO
• InChI: InChI=1S/C32H37FN4O3.CH2O2/c1-7-25-18-37(16-22-10-11-24(33)15-28(22)40-25)17-23-14-21(9-8-19(23)2)29(32(4,5)31(38)39)26-12-13-27-30(20(26)3)34-35-36(27)6;2-1-3/h8-15,25,29H,7,16-18H2,1-6H3,(H,38,39);1H,(H,2,3)/t25-,29?;/m1./s1
• InChIKey: OVPUFVSRPIHLOY-JAJOJNMGSA-N
• XLogP: 5.84
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid?

The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid (CID 175854304) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid.

What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid?

The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2ccc(F)cc2O1.O=CO.

What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid?

The InChIKey is OVPUFVSRPIHLOY-JAJOJNMGSA-N. The full InChI is InChI=1S/C32H37FN4O3.CH2O2/c1-7-25-18-37(16-22-10-11-24(33)15-28(22)40-25)17-23-14-21(9-8-19(23)2)29(32(4,5)31(38)39)26-12-13-27-30(20(26)3)34-35-36(27)6;2-1-3/h8-15,25,29H,7,16-18H2,1-6H3,(H,38,39);1H,(H,2,3)/t25-,29?;/m1./s1.

What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid?

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid has a molecular weight of 590.70 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid is sourced from PubChem (CID 175854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).