tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate

C24H23N3O5 — CID 11212669

IUPACtert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIInChI=1S/C24H23N3O5/c1-23(2,3)32-22(29)27-16(13-25)8-10-19(27)15-7-9-18-17(12-15)24(4,20-6-5-11-30-20)31-14-21(28)26-18/h5-12H,14H2,1-4H3,(H,26,28)
InChIKeyNEORGQVTTRIVFS-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.64
Rot. Bonds2

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

tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate (PubChem CID 11212669) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate
PubChem CID11212669
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Nametert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIInChI=1S/C24H23N3O5/c1-23(2,3)32-22(29)27-16(13-25)8-10-19(27)15-7-9-18-17(12-15)24(4,20-6-5-11-30-20)31-14-21(28)26-18/h5-12H,14H2,1-4H3,(H,26,28)
InChIKeyNEORGQVTTRIVFS-UHFFFAOYSA-N
XLogP4.64
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-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-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate
CID 68866011
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
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
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 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
CID 71305419
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
6-(furan-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168528419
tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
CID 102110847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate (CID 11212669) is tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-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)(c1ccco1)OCC(=O)N2.
What is the InChIKey of tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate?
The InChIKey is NEORGQVTTRIVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-23(2,3)32-22(29)27-16(13-25)8-10-19(27)15-7-9-18-17(12-15)24(4,20-6-5-11-30-20)31-14-21(28)26-18/h5-12H,14H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate?
tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 11212669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).