2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one

C20H20N2O2 — CID 127025106

IUPAC2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
SMILESCC(C)c1ccc(C2=NN3C(=O)COc4ccccc4C3C2)cc1
InChIInChI=1S/C20H20N2O2/c1-13(2)14-7-9-15(10-8-14)17-11-18-16-5-3-4-6-19(16)24-12-20(23)22(18)21-17/h3-10,13,18H,11-12H2,1-2H3
InChIKeyKZTJALVSTXIXFN-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one

2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one (PubChem CID 127025106) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
PubChem CID127025106
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
SMILESCC(C)c1ccc(C2=NN3C(=O)COc4ccccc4C3C2)cc1
InChIInChI=1S/C20H20N2O2/c1-13(2)14-7-9-15(10-8-14)17-11-18-16-5-3-4-6-19(16)24-12-20(23)22(18)21-17/h3-10,13,18H,11-12H2,1-2H3
InChIKeyKZTJALVSTXIXFN-UHFFFAOYSA-N
XLogP3.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bR)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42579429
(5S,10bS)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177241
1'-methyl-2-(4-propan-2-ylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3327307
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
(5S,10bS)-2-(4-ethoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407274
(10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 698484
2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 67499278
(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597
10-chloro-2-methyl-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520772
2-(4-bromophenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4156556
2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121715

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The IUPAC name of 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one (CID 127025106) is 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one is CC(C)c1ccc(C2=NN3C(=O)COc4ccccc4C3C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The InChIKey is KZTJALVSTXIXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(2)14-7-9-15(10-8-14)17-11-18-16-5-3-4-6-19(16)24-12-20(23)22(18)21-17/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one has a molecular weight of 320.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one is sourced from PubChem (CID 127025106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).