(4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate

C37H39FN2O5 — CID 143735884

About (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate

(4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate (PubChem CID 143735884) has the molecular formula C37H39FN2O5 and a molecular weight of 610.73 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate
• PubChem CID: 143735884
• Molecular Formula: C37H39FN2O5
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.28
• IUPAC Name: (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate
• SMILES: CCC(C)(C)CC1=C(C)C(c2ccc(OCc3ccccc3)cc2F)N(C(=O)Oc2ccc(OC)cc2)c2cccc(O)c2N1
• InChI: InChI=1S/C37H39FN2O5/c1-6-37(3,4)22-31-24(2)35(29-20-19-28(21-30(29)38)44-23-25-11-8-7-9-12-25)40(32-13-10-14-33(41)34(32)39-31)36(42)45-27-17-15-26(43-5)16-18-27/h7-21,35,39,41H,6,22-23H2,1-5H3
• InChIKey: QXMYNJFTGJGWCG-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate?

The IUPAC name of (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate (CID 143735884) is (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate.

What is the SMILES notation for (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate?

The canonical SMILES for (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate is CCC(C)(C)CC1=C(C)C(c2ccc(OCc3ccccc3)cc2F)N(C(=O)Oc2ccc(OC)cc2)c2cccc(O)c2N1.

What is the InChIKey of (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate?

The InChIKey is QXMYNJFTGJGWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O5/c1-6-37(3,4)22-31-24(2)35(29-20-19-28(21-30(29)38)44-23-25-11-8-7-9-12-25)40(32-13-10-14-33(41)34(32)39-31)36(42)45-27-17-15-26(43-5)16-18-27/h7-21,35,39,41H,6,22-23H2,1-5H3.

What are the key properties of (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate?

(4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 9.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate is sourced from PubChem (CID 143735884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).