7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one

C25H19N3O5 — CID 135456417

About 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one

7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one (PubChem CID 135456417) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
• PubChem CID: 135456417
• Molecular Formula: C25H19N3O5
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.13
• IUPAC Name: 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
• SMILES: Cc1cc(=O)oc2c(C3=Nc4ccccc4NC(c4cccc([N+](=O)[O-])c4)C3)c(O)ccc12
• InChI: InChI=1S/C25H19N3O5/c1-14-11-23(30)33-25-17(14)9-10-22(29)24(25)21-13-20(15-5-4-6-16(12-15)28(31)32)26-18-7-2-3-8-19(18)27-21/h2-12,20,26,29H,13H2,1H3
• InChIKey: JJAZVRHJPMILFR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?

The IUPAC name of 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one (CID 135456417) is 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?

The canonical SMILES for 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one is Cc1cc(=O)oc2c(C3=Nc4ccccc4NC(c4cccc([N+](=O)[O-])c4)C3)c(O)ccc12.

What is the InChIKey of 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?

The InChIKey is JJAZVRHJPMILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-14-11-23(30)33-25-17(14)9-10-22(29)24(25)21-13-20(15-5-4-6-16(12-15)28(31)32)26-18-7-2-3-8-19(18)27-21/h2-12,20,26,29H,13H2,1H3.

What are the key properties of 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one?

7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one has a molecular weight of 441.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one is sourced from PubChem (CID 135456417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).