5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile

C17H16FN3O2 — CID 46204832

IUPAC5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(CCF)OC(=O)N2
InChIInChI=1S/C17H16FN3O2/c1-17(7-8-18)13-9-11(3-5-14(13)20-16(22)23-17)15-6-4-12(10-19)21(15)2/h3-6,9H,7-8H2,1-2H3,(H,20,22)
InChIKeyHETPCPVOQJGVKD-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.70
Rot. Bonds3

About 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile

5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile (PubChem CID 46204832) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
PubChem CID46204832
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(CCF)OC(=O)N2
InChIInChI=1S/C17H16FN3O2/c1-17(7-8-18)13-9-11(3-5-14(13)20-16(22)23-17)15-6-4-12(10-19)21(15)2/h3-6,9H,7-8H2,1-2H3,(H,20,22)
InChIKeyHETPCPVOQJGVKD-UHFFFAOYSA-N
XLogP3.70
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
CID 23509611
tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 24956378
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
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
1-tert-butyl-5-(2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazin-6-yl)pyrrole-2-carbonitrile
CID 141028612
5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
CID 11393508
N-[5-(5-cyano-1-methylpyrrol-2-yl)-2-fluorophenyl]-2-methylpropanamide
CID 155809311

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile (CID 46204832) is 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(CCF)OC(=O)N2.
What is the InChIKey of 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is HETPCPVOQJGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-17(7-8-18)13-9-11(3-5-14(13)20-16(22)23-17)15-6-4-12(10-19)21(15)2/h3-6,9H,7-8H2,1-2H3,(H,20,22).
What are the key properties of 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile?
5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 313.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 46204832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).