tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

C21H23N3O4 — CID 24956378

IUPACtert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OCC(=O)N2
InChIInChI=1S/C21H23N3O4/c1-20(2,3)28-19(26)24-14(11-22)7-9-17(24)13-6-8-16-15(10-13)21(4,5)27-12-18(25)23-16/h6-10H,12H2,1-5H3,(H,23,25)
InChIKeyRWBBMMFJTHAXCQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (PubChem CID 24956378) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
PubChem CID24956378
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OCC(=O)N2
InChIInChI=1S/C21H23N3O4/c1-20(2,3)28-19(26)24-14(11-22)7-9-17(24)13-6-8-16-15(10-13)21(4,5)27-12-18(25)23-16/h6-10H,12H2,1-5H3,(H,23,25)
InChIKeyRWBBMMFJTHAXCQ-UHFFFAOYSA-N
XLogP4.01
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate 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
tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11363341
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
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
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-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
CID 71305419
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
CID 46204832
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (CID 24956378) is tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OCC(=O)N2.
What is the InChIKey of tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The InChIKey is RWBBMMFJTHAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-20(2,3)28-19(26)24-14(11-22)7-9-17(24)13-6-8-16-15(10-13)21(4,5)27-12-18(25)23-16/h6-10H,12H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 24956378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).