5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C28H25FN2O2 — CID 3746758

IUPAC5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3F)C2)C1c1ccc(C)cc1
InChIInChI=1S/C28H25FN2O2/c1-17-11-13-19(14-12-17)28-27-24(30-23-9-5-6-10-25(23)31(28)18(2)32)15-20(16-26(27)33)21-7-3-4-8-22(21)29/h3-14,20,28,30H,15-16H2,1-2H3
InChIKeyMAZMYUIRJFIAFD-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.05
Rot. Bonds2

About 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3746758) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3746758
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3F)C2)C1c1ccc(C)cc1
InChIInChI=1S/C28H25FN2O2/c1-17-11-13-19(14-12-17)28-27-24(30-23-9-5-6-10-25(23)31(28)18(2)32)15-20(16-26(27)33)21-7-3-4-8-22(21)29/h3-14,20,28,30H,15-16H2,1-2H3
InChIKeyMAZMYUIRJFIAFD-UHFFFAOYSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3746758) is 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3F)C2)C1c1ccc(C)cc1.
What is the InChIKey of 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MAZMYUIRJFIAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-17-11-13-19(14-12-17)28-27-24(30-23-9-5-6-10-25(23)31(28)18(2)32)15-20(16-26(27)33)21-7-3-4-8-22(21)29/h3-14,20,28,30H,15-16H2,1-2H3.
What are the key properties of 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.52 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-9-(2-fluorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).