2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate

C20H27N3O3 — CID 67317863

IUPAC2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate
SMILESCC(=O)OCCC1Cc2ccc3[nH]ncc3c2CN(CC(C)(C)C)C1=O
InChIInChI=1S/C20H27N3O3/c1-13(24)26-8-7-15-9-14-5-6-18-16(10-21-22-18)17(14)11-23(19(15)25)12-20(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3,(H,21,22)
InChIKeyOFGXCOZNODYHEQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.06
Rot. Bonds4

About 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate

2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate (PubChem CID 67317863) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate.

Molecular Properties

Compound Name2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate
PubChem CID67317863
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate
SMILESCC(=O)OCCC1Cc2ccc3[nH]ncc3c2CN(CC(C)(C)C)C1=O
InChIInChI=1S/C20H27N3O3/c1-13(24)26-8-7-15-9-14-5-6-18-16(10-21-22-18)17(14)11-23(19(15)25)12-20(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3,(H,21,22)
InChIKeyOFGXCOZNODYHEQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate with MolForge

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Related Compounds

lithium;2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid;hydroxide;hydrate
CID 172813255
N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-1'-methyl-2',4'-dioxospiro[7,8-dihydro-5H-naphthalene-6,5'-imidazolidine]-2-carboxamide
CID 24987067
N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
CID 59731868
2-[1-(2,2-dimethylpropyl)-2-oxo-4,7-dihydro-3H-pyrazolo[5,4-h]quinolin-3-yl]acetic acid
CID 59731995
2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 140531880
2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperazine-1-carboxamide
CID 140531878
dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate
CID 159745409
7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one
CID 68825136
(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid
CID 87354452
N-cyano-N'-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide
CID 11977641
benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732012
benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59731900

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate?
The IUPAC name of 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate (CID 67317863) is 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate.
What is the SMILES notation for 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate?
The canonical SMILES for 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate is CC(=O)OCCC1Cc2ccc3[nH]ncc3c2CN(CC(C)(C)C)C1=O.
What is the InChIKey of 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate?
The InChIKey is OFGXCOZNODYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13(24)26-8-7-15-9-14-5-6-18-16(10-21-22-18)17(14)11-23(19(15)25)12-20(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate?
2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate has a molecular weight of 357.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate is sourced from PubChem (CID 67317863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).