prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate

C28H26F2N6O2 — CID 166549356

IUPACprop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate
SMILES[H]/N=C(\OC(=C)C)C(C)(C)C#Cc1cccc2c1COCCN2c1nc2nnc(C)n2c2ccc(F)c(F)c12
InChIInChI=1S/C28H26F2N6O2/c1-16(2)38-26(31)28(4,5)12-11-18-7-6-8-21-19(18)15-37-14-13-35(21)25-23-22(10-9-20(29)24(23)30)36-17(3)33-34-27(36)32-25/h6-10,31H,1,13-15H2,2-5H3/b31-26-
InChIKeyKZXLJZIIMYGVIM-ZXPTYKNPSA-N
MW516.55 g/mol
LogP5.44
Rot. Bonds3

About prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate

prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate (PubChem CID 166549356) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate
PubChem CID166549356
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Nameprop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate
SMILES[H]/N=C(\OC(=C)C)C(C)(C)C#Cc1cccc2c1COCCN2c1nc2nnc(C)n2c2ccc(F)c(F)c12
InChIInChI=1S/C28H26F2N6O2/c1-16(2)38-26(31)28(4,5)12-11-18-7-6-8-21-19(18)15-37-14-13-35(21)25-23-22(10-9-20(29)24(23)30)36-17(3)33-34-27(36)32-25/h6-10,31H,1,13-15H2,2-5H3/b31-26-
InChIKeyKZXLJZIIMYGVIM-ZXPTYKNPSA-N
XLogP5.44
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate?
The IUPAC name of prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate (CID 166549356) is prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate.
What is the SMILES notation for prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate?
The canonical SMILES for prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate is [H]/N=C(\OC(=C)C)C(C)(C)C#Cc1cccc2c1COCCN2c1nc2nnc(C)n2c2ccc(F)c(F)c12.
What is the InChIKey of prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate?
The InChIKey is KZXLJZIIMYGVIM-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-16(2)38-26(31)28(4,5)12-11-18-7-6-8-21-19(18)15-37-14-13-35(21)25-23-22(10-9-20(29)24(23)30)36-17(3)33-34-27(36)32-25/h6-10,31H,1,13-15H2,2-5H3/b31-26-.
What are the key properties of prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate?
prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate has a molecular weight of 516.55 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethylbut-3-ynimidate is sourced from PubChem (CID 166549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).