5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile

C23H21N3O2 — CID 11383145

IUPAC5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCN1C(=O)COC(C)(c2ccccc2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIInChI=1S/C23H21N3O2/c1-23(17-7-5-4-6-8-17)19-13-16(20-12-10-18(14-24)25(20)2)9-11-21(19)26(3)22(27)15-28-23/h4-13H,15H2,1-3H3
InChIKeyRVZPPJRJEVEZPE-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.82
Rot. Bonds2

About 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile

5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 11383145) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID11383145
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
SMILESCN1C(=O)COC(C)(c2ccccc2)c2cc(-c3ccc(C#N)n3C)ccc21
InChIInChI=1S/C23H21N3O2/c1-23(17-7-5-4-6-8-17)19-13-16(20-12-10-18(14-24)25(20)2)9-11-21(19)26(3)22(27)15-28-23/h4-13H,15H2,1-3H3
InChIKeyRVZPPJRJEVEZPE-UHFFFAOYSA-N
XLogP3.82
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
CID 46204832
5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
CID 69114652
5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
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
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
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-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
6-[[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-3,1-benzoxazin-2-yl]sulfanyl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
CID 58600216
5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
CID 45375985
N-[5-(5-cyano-1-methylpyrrol-2-yl)-2-fluorophenyl]-2-methylpropanamide
CID 155809311

Frequently Asked Questions

What is the IUPAC name of 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile (CID 11383145) is 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is CN1C(=O)COC(C)(c2ccccc2)c2cc(-c3ccc(C#N)n3C)ccc21.
What is the InChIKey of 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is RVZPPJRJEVEZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-23(17-7-5-4-6-8-17)19-13-16(20-12-10-18(14-24)25(20)2)9-11-21(19)26(3)22(27)15-28-23/h4-13H,15H2,1-3H3.
What are the key properties of 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile?
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 11383145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).