4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

C40H32F8N8O8 — CID 123804154

About 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 123804154) has the molecular formula C40H32F8N8O8 and a molecular weight of 904.73 g/mol. Its IUPAC name is 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• PubChem CID: 123804154
• Molecular Formula: C40H32F8N8O8
• Molecular Weight: 904.73 g/mol
• Exact Mass: 904.22
• IUPAC Name: 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
• SMILES: CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(O)NC4Oc5ccc(C#CC6(O)CCN(C)C6=O)cc5-n5nc(C(N)=O)c(C(F)(F)F)c5C4F)c(C(F)(F)F)c2C(F)CO3)C1=O
• InChI: InChI=1S/C40H32F8N8O8/c1-53-13-11-37(61,35(53)59)9-7-18-3-5-23-21(15-18)55-30(20(41)17-63-23)26(40(46,47)48)29(52-55)33(58)50-34-27(42)31-25(39(43,44)45)28(32(49)57)51-56(31)22-16-19(4-6-24(22)64-34)8-10-38(62)12-14-54(2)36(38)60/h3-6,15-16,20,27,33-34,50,58,61-62H,11-14,17H2,1-2H3,(H2,49,57)
• InChIKey: WZNBDGJEEDXTNJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 210.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.73
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

The IUPAC name of 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 123804154) is 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

What is the SMILES notation for 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

The canonical SMILES for 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is CN1CCC(O)(C#Cc2ccc3c(c2)-n2nc(C(O)NC4Oc5ccc(C#CC6(O)CCN(C)C6=O)cc5-n5nc(C(N)=O)c(C(F)(F)F)c5C4F)c(C(F)(F)F)c2C(F)CO3)C1=O.

What is the InChIKey of 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

The InChIKey is WZNBDGJEEDXTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F8N8O8/c1-53-13-11-37(61,35(53)59)9-7-18-3-5-23-21(15-18)55-30(20(41)17-63-23)26(40(46,47)48)29(52-55)33(58)50-34-27(42)31-25(39(43,44)45)28(32(49)57)51-56(31)22-16-19(4-6-24(22)64-34)8-10-38(62)12-14-54(2)36(38)60/h3-6,15-16,20,27,33-34,50,58,61-62H,11-14,17H2,1-2H3,(H2,49,57).

What are the key properties of 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?

4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 904.73 g/mol, XLogP of 2.50, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123804154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).