3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one

C24H18N2O3 — CID 163155265

About 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one

3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one (PubChem CID 163155265) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
• PubChem CID: 163155265
• Molecular Formula: C24H18N2O3
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.13
• IUPAC Name: 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
• SMILES: O=C1C(C2=Nc3ccccc3N[C@H](c3ccc(O)cc3)C2)=C(O)c2ccccc21
• InChI: InChI=1S/C24H18N2O3/c27-15-11-9-14(10-12-15)20-13-21(26-19-8-4-3-7-18(19)25-20)22-23(28)16-5-1-2-6-17(16)24(22)29/h1-12,20,25,27-28H,13H2/t20-/m0/s1
• InChIKey: OWAQHZFGOYOKBB-FQEVSTJZSA-N
• XLogP: 5.19
• TPSA: 81.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one?

The IUPAC name of 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one (CID 163155265) is 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one.

What is the SMILES notation for 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one?

The canonical SMILES for 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one is O=C1C(C2=Nc3ccccc3N[C@H](c3ccc(O)cc3)C2)=C(O)c2ccccc21.

What is the InChIKey of 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one?

The InChIKey is OWAQHZFGOYOKBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18N2O3/c27-15-11-9-14(10-12-15)20-13-21(26-19-8-4-3-7-18(19)25-20)22-23(28)16-5-1-2-6-17(16)24(22)29/h1-12,20,25,27-28H,13H2/t20-/m0/s1.

What are the key properties of 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one?

3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one has a molecular weight of 382.42 g/mol, XLogP of 5.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one is sourced from PubChem (CID 163155265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).