2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid

C20H15N3O5 — CID 68865249

IUPAC2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
SMILESCC1(c2ccco2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)O)cc21
InChIInChI=1S/C20H15N3O5/c1-20(17-3-2-8-27-17)14-9-12(4-6-15(14)22-18(24)11-28-20)16-7-5-13(10-21)23(16)19(25)26/h2-9H,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyDVAJOPVTQUQCBF-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.38
Rot. Bonds2

About 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid

2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid (PubChem CID 68865249) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
PubChem CID68865249
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
SMILESCC1(c2ccco2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)O)cc21
InChIInChI=1S/C20H15N3O5/c1-20(17-3-2-8-27-17)14-9-12(4-6-15(14)22-18(24)11-28-20)16-7-5-13(10-21)23(16)19(25)26/h2-9H,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyDVAJOPVTQUQCBF-UHFFFAOYSA-N
XLogP3.38
TPSA117.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate
CID 11212669
tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate
CID 68866011
2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
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-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
CID 11439344
6-(furan-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168528419
5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
CID 46204832
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11256584

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid?
The IUPAC name of 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid (CID 68865249) is 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid?
The canonical SMILES for 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid is CC1(c2ccco2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C(=O)O)cc21.
What is the InChIKey of 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid?
The InChIKey is DVAJOPVTQUQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-20(17-3-2-8-27-17)14-9-12(4-6-15(14)22-18(24)11-28-20)16-7-5-13(10-21)23(16)19(25)26/h2-9H,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid?
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid is sourced from PubChem (CID 68865249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).