4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

C24H24N2O3 — CID 136688451

About 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one (PubChem CID 136688451) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
• PubChem CID: 136688451
• Molecular Formula: C24H24N2O3
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.18
• IUPAC Name: 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
• SMILES: Cc1cc(O)c(C2=Nc3ccccc3N[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)o1
• InChI: InChI=1S/C24H24N2O3/c1-14(2)16-8-10-17(11-9-16)20-13-21(23-22(27)12-15(3)29-24(23)28)26-19-7-5-4-6-18(19)25-20/h4-12,14,20,25,27H,13H2,1-3H3/t20-/m1/s1
• InChIKey: FVCSRDLZRPYOMX-HXUWFJFHSA-N
• XLogP: 5.45
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?

The IUPAC name of 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one (CID 136688451) is 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one.

What is the SMILES notation for 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?

The canonical SMILES for 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3N[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)o1.

What is the InChIKey of 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?

The InChIKey is FVCSRDLZRPYOMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-14(2)16-8-10-17(11-9-16)20-13-21(23-22(27)12-15(3)29-24(23)28)26-19-7-5-4-6-18(19)25-20/h4-12,14,20,25,27H,13H2,1-3H3/t20-/m1/s1.

What are the key properties of 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one?

4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one has a molecular weight of 388.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 136688451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).