9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

C38H36N8O8 — CID 158878603

IUPAC9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILES[2H]C([2H])([2H])N1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O.[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O
InChIInChI=1S/2C19H18N4O4/c2*1-22-8-7-19(26,18(22)25)6-4-12-2-3-16-15(10-12)23-13(5-9-27-16)11-14(21-23)17(20)24/h2*2-3,10-11,26H,5,7-9H2,1H3,(H2,20,24)/t2*19-/m10/s1/i2*1D3
InChIKeyJCTFGTVQAYZUDI-GNYBLFMISA-N
MW738.79 g/mol
LogP-0.30
Rot. Bonds4

About 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 158878603) has the molecular formula C38H36N8O8 and a molecular weight of 738.79 g/mol. Its IUPAC name is 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
PubChem CID158878603
Molecular FormulaC38H36N8O8
Molecular Weight738.79 g/mol
Exact Mass738.30
IUPAC Name9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILES[2H]C([2H])([2H])N1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O.[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O
InChIInChI=1S/2C19H18N4O4/c2*1-22-8-7-19(26,18(22)25)6-4-12-2-3-16-15(10-12)23-13(5-9-27-16)11-14(21-23)17(20)24/h2*2-3,10-11,26H,5,7-9H2,1H3,(H2,20,24)/t2*19-/m10/s1/i2*1D3
InChIKeyJCTFGTVQAYZUDI-GNYBLFMISA-N
XLogP-0.30
TPSA221.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide with MolForge

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Related Compounds

4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methyl-5H-pyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 123752578
9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]spiro[5H-pyrazolo[5,1-d][1,5]benzoxazepine-4,1'-cyclobutane]-2-carboxamide
CID 123371858
3-(hydroxymethyl)-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 123669806
4-fluoro-5-[[[4-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-2-yl]-hydroxymethyl]amino]-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 123804154
(4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide
CID 157368420
7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
CID 156648191
(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 155340279
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
CID 123443810
4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648184
10-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123823504
ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
CID 158851091

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The IUPAC name of 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 158878603) is 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is [2H]C([2H])([2H])N1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O.[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2CCO3)C1=O.
What is the InChIKey of 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The InChIKey is JCTFGTVQAYZUDI-GNYBLFMISA-N. The full InChI is InChI=1S/2C19H18N4O4/c2*1-22-8-7-19(26,18(22)25)6-4-12-2-3-16-15(10-12)23-13(5-9-27-16)11-14(21-23)17(20)24/h2*2-3,10-11,26H,5,7-9H2,1H3,(H2,20,24)/t2*19-/m10/s1/i2*1D3.
What are the key properties of 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 738.79 g/mol, XLogP of -0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 158878603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).