9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C24H25FN6O2 — CID 66558838

IUPAC9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(OC(C)c4ccncc4F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C24H25FN6O2/c1-14(2)31-24(27-16(4)29-31)21-13-30-9-10-32-22-11-17(5-6-19(22)23(30)28-21)33-15(3)18-7-8-26-12-20(18)25/h5-8,11-15H,9-10H2,1-4H3
InChIKeyRUWLLVMUZCATIM-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.76
Rot. Bonds5

About 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558838) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID66558838
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(OC(C)c4ccncc4F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C24H25FN6O2/c1-14(2)31-24(27-16(4)29-31)21-13-30-9-10-32-22-11-17(5-6-19(22)23(30)28-21)33-15(3)18-7-8-26-12-20(18)25/h5-8,11-15H,9-10H2,1-4H3
InChIKeyRUWLLVMUZCATIM-UHFFFAOYSA-N
XLogP4.76
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine with MolForge

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Related Compounds

5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
1-[9-methoxy-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethanamine
CID 77476053
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 88932553
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
(2S)-2-hydroxy-1-[3-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 58204703
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
(2S,3R)-3-hydroxy-1-[4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxylic acid
CID 140704013
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 66558598
tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 131729896
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558838) is 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Cc1nc(-c2cn3c(n2)-c2ccc(OC(C)c4ccncc4F)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is RUWLLVMUZCATIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14(2)31-24(27-16(4)29-31)21-13-30-9-10-32-22-11-17(5-6-19(22)23(30)28-21)33-15(3)18-7-8-26-12-20(18)25/h5-8,11-15H,9-10H2,1-4H3.
What are the key properties of 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 448.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66558838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).