(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone

C31H40ClFN6O2 — CID 135736065

About (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone

(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone (PubChem CID 135736065) has the molecular formula C31H40ClFN6O2 and a molecular weight of 583.15 g/mol. Its IUPAC name is (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone.

Molecular Properties

• Compound Name: (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone
• PubChem CID: 135736065
• Molecular Formula: C31H40ClFN6O2
• Molecular Weight: 583.15 g/mol
• Exact Mass: 582.29
• IUPAC Name: (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone
• SMILES: Cn1ncc2c1Nc1cc(Cl)ccc1N(C(=O)c1ccc(OCCCN3CCN(CCC(C)(C)C)CC3)cc1F)C2
• InChI: InChI=1S/C31H40ClFN6O2/c1-31(2,3)10-12-38-15-13-37(14-16-38)11-5-17-41-24-7-8-25(26(33)19-24)30(40)39-21-22-20-34-36(4)29(22)35-27-18-23(32)6-9-28(27)39/h6-9,18-20,35H,5,10-17,21H2,1-4H3
• InChIKey: PRWGTEISQHSOQX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.15
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone?

The IUPAC name of (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone (CID 135736065) is (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone.

What is the SMILES notation for (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone?

The canonical SMILES for (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone is Cn1ncc2c1Nc1cc(Cl)ccc1N(C(=O)c1ccc(OCCCN3CCN(CCC(C)(C)C)CC3)cc1F)C2.

What is the InChIKey of (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone?

The InChIKey is PRWGTEISQHSOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN6O2/c1-31(2,3)10-12-38-15-13-37(14-16-38)11-5-17-41-24-7-8-25(26(33)19-24)30(40)39-21-22-20-34-36(4)29(22)35-27-18-23(32)6-9-28(27)39/h6-9,18-20,35H,5,10-17,21H2,1-4H3.

What are the key properties of (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone?

(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone has a molecular weight of 583.15 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone is sourced from PubChem (CID 135736065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).