1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one

C29H30F4N4O2 — CID 167365383

About 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one

1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one (PubChem CID 167365383) has the molecular formula C29H30F4N4O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one.

Molecular Properties

• Compound Name: 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
• PubChem CID: 167365383
• Molecular Formula: C29H30F4N4O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
• SMILES: CN1CCC(C#Cc2cccc3c2COCCN3c2nc(=O)n(C(C)(C)C)c3cccc(F)c23)(C(F)(F)F)C1
• InChI: InChI=1S/C29H30F4N4O2/c1-27(2,3)37-23-10-6-8-21(30)24(23)25(34-26(37)38)36-15-16-39-17-20-19(7-5-9-22(20)36)11-12-28(29(31,32)33)13-14-35(4)18-28/h5-10H,13-18H2,1-4H3
• InChIKey: DNHSGDYRUQDLOB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one?

The IUPAC name of 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one (CID 167365383) is 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one.

What is the SMILES notation for 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one?

The canonical SMILES for 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one is CN1CCC(C#Cc2cccc3c2COCCN3c2nc(=O)n(C(C)(C)C)c3cccc(F)c23)(C(F)(F)F)C1.

What is the InChIKey of 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one?

The InChIKey is DNHSGDYRUQDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O2/c1-27(2,3)37-23-10-6-8-21(30)24(23)25(34-26(37)38)36-15-16-39-17-20-19(7-5-9-22(20)36)11-12-28(29(31,32)33)13-14-35(4)18-28/h5-10H,13-18H2,1-4H3.

What are the key properties of 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one?

1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one has a molecular weight of 542.58 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one is sourced from PubChem (CID 167365383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).