1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone

C34H37FN2O3 — CID 143735786

About 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone

1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 143735786) has the molecular formula C34H37FN2O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone
• PubChem CID: 143735786
• Molecular Formula: C34H37FN2O3
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.28
• IUPAC Name: 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone
• SMILES: C#CCOc1ccc(C2C(C)=C(CC(C)(C)CC)Nc3c(O)cccc3N2C(=O)Cc2ccccc2C)c(F)c1
• InChI: InChI=1S/C34H37FN2O3/c1-7-18-40-25-16-17-26(27(35)20-25)33-23(4)28(21-34(5,6)8-2)36-32-29(14-11-15-30(32)38)37(33)31(39)19-24-13-10-9-12-22(24)3/h1,9-17,20,33,36,38H,8,18-19,21H2,2-6H3
• InChIKey: MUQHQEQNTVPIBR-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone?

The IUPAC name of 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone (CID 143735786) is 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone.

What is the SMILES notation for 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone?

The canonical SMILES for 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone is C#CCOc1ccc(C2C(C)=C(CC(C)(C)CC)Nc3c(O)cccc3N2C(=O)Cc2ccccc2C)c(F)c1.

What is the InChIKey of 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone?

The InChIKey is MUQHQEQNTVPIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O3/c1-7-18-40-25-16-17-26(27(35)20-25)33-23(4)28(21-34(5,6)8-2)36-32-29(14-11-15-30(32)38)37(33)31(39)19-24-13-10-9-12-22(24)3/h1,9-17,20,33,36,38H,8,18-19,21H2,2-6H3.

What are the key properties of 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone?

1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 540.68 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,2-dimethylbutyl)-2-(2-fluoro-4-prop-2-ynoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 143735786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).