7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one

C48H43F2N9O4 — CID 161024895

About 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one

7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one (PubChem CID 161024895) has the molecular formula C48H43F2N9O4 and a molecular weight of 847.93 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one
• PubChem CID: 161024895
• Molecular Formula: C48H43F2N9O4
• Molecular Weight: 847.93 g/mol
• Exact Mass: 847.34
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one
• SMILES: Cc1cc(-c2nn(C)c3cc4c(cc23)CCN(Cc2ccc(F)cc2)C(=O)N4O)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CCN(Cc2ccc(F)cc2)C(=O)N4O)ccn1
• InChI: InChI=1S/C24H22FN5O2.C24H21FN4O2/c1-15-11-18(7-9-26-15)23-20-12-17-8-10-29(14-16-3-5-19(25)6-4-16)24(31)30(32)21(17)13-22(20)28(2)27-23;1-15-10-18(6-8-26-15)23-21-11-17-7-9-28(14-16-2-4-20(25)5-3-16)24(30)29(31)22(17)12-19(21)13-27-23/h3-7,9,11-13,32H,8,10,14H2,1-2H3;2-6,8,10-12,31H,7,9,13-14H2,1H3
• InChIKey: TYVUJLIVOZVNMD-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 143.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.93
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one (CID 161024895) is 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one is Cc1cc(-c2nn(C)c3cc4c(cc23)CCN(Cc2ccc(F)cc2)C(=O)N4O)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CCN(Cc2ccc(F)cc2)C(=O)N4O)ccn1.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one?

The InChIKey is TYVUJLIVOZVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2.C24H21FN4O2/c1-15-11-18(7-9-26-15)23-20-12-17-8-10-29(14-16-3-5-19(25)6-4-16)24(31)30(32)21(17)13-22(20)28(2)27-23;1-15-10-18(6-8-26-15)23-21-11-17-7-9-28(14-16-2-4-20(25)5-3-16)24(30)29(31)22(17)12-19(21)13-27-23/h3-7,9,11-13,32H,8,10,14H2,1-2H3;2-6,8,10-12,31H,7,9,13-14H2,1H3.

What are the key properties of 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one?

7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one has a molecular weight of 847.93 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-9-hydroxy-1-methyl-3-(2-methyl-4-pyridinyl)-5,6-dihydropyrazolo[4,5-h][1,3]benzodiazepin-8-one;3-[(4-fluorophenyl)methyl]-1-hydroxy-7-(2-methyl-4-pyridinyl)-5,9-dihydro-4H-pyrrolo[3,4-h][1,3]benzodiazepin-2-one is sourced from PubChem (CID 161024895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).