5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

C20H16N4O2 — CID 11439344

IUPAC5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2ccccn2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C20H16N4O2/c1-20(18-4-2-3-9-22-18)15-10-13(16-8-6-14(11-21)23-16)5-7-17(15)24-19(25)12-26-20/h2-10,23H,12H2,1H3,(H,24,25)
InChIKeyFJGUKTKGAQIEGY-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.18
Rot. Bonds2

About 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 11439344) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
PubChem CID11439344
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESCC1(c2ccccn2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIInChI=1S/C20H16N4O2/c1-20(18-4-2-3-9-22-18)15-10-13(16-8-6-14(11-21)23-16)5-7-17(15)24-19(25)12-26-20/h2-10,23H,12H2,1H3,(H,24,25)
InChIKeyFJGUKTKGAQIEGY-UHFFFAOYSA-N
XLogP3.18
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
CID 11393508
5-[(2E)-2-(cyanomethylidene)spiro[1H-indole-3,1'-cyclohexane]-5-yl]-1H-pyrrole-2-carbonitrile
CID 10087003
5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11256584
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11303189
9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11157395
tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate
CID 11212669
3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-pyrazole-3-carbonitrile
CID 116858528
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (CID 11439344) is 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is CC1(c2ccccn2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21.
What is the InChIKey of 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is FJGUKTKGAQIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-20(18-4-2-3-9-22-18)15-10-13(16-8-6-14(11-21)23-16)5-7-17(15)24-19(25)12-26-20/h2-10,23H,12H2,1H3,(H,24,25).
What are the key properties of 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 11439344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).