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

C18H26LiN3O5 — CID 172813255

IUPAClithium;2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid;hydroxide;hydrate
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](CC(=O)O)C1=O.O.[Li+].[OH-]
InChIInChI=1S/C18H23N3O3.Li.2H2O/c1-18(2,3)10-21-9-14-11(4-5-15-13(14)8-19-20-15)6-12(17(21)24)7-16(22)23;;;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,20)(H,22,23);;2*1H2/q;+1;;/p-1/t12-;;;/m1.../s1
InChIKeySLXSSISWTMCMOS-CSIATVMVSA-M
MW371.36 g/mol
LogP-1.41
Rot. Bonds3

About 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

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 (PubChem CID 172813255) has the molecular formula C18H26LiN3O5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid;hydroxide;hydrate
PubChem CID172813255
Molecular FormulaC18H26LiN3O5
Molecular Weight371.36 g/mol
Exact Mass371.20
IUPAC Namelithium;2-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid;hydroxide;hydrate
SMILESCC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](CC(=O)O)C1=O.O.[Li+].[OH-]
InChIInChI=1S/C18H23N3O3.Li.2H2O/c1-18(2,3)10-21-9-14-11(4-5-15-13(14)8-19-20-15)6-12(17(21)24)7-16(22)23;;;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,20)(H,22,23);;2*1H2/q;+1;;/p-1/t12-;;;/m1.../s1
InChIKeySLXSSISWTMCMOS-CSIATVMVSA-M
XLogP-1.41
TPSA147.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]ethyl acetate
CID 67317863
2-[1-(2,2-dimethylpropyl)-2-oxo-4,7-dihydro-3H-pyrazolo[5,4-h]quinolin-3-yl]acetic acid
CID 59731995
2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 68892316
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
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
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-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 59732056
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
(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid
CID 87354452
3-[1-[2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]piperidin-4-yl]-1-phenylimidazolidine-2,4-dione
CID 11978315
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@H](CC(=O)O)C1=O.O.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is SLXSSISWTMCMOS-CSIATVMVSA-M. The full InChI is InChI=1S/C18H23N3O3.Li.2H2O/c1-18(2,3)10-21-9-14-11(4-5-15-13(14)8-19-20-15)6-12(17(21)24)7-16(22)23;;;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,20)(H,22,23);;2*1H2/q;+1;;/p-1/t12-;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 371.36 g/mol, XLogP of -1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172813255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).