4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18FN3O2 — CID 51074606

IUPAC4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2ccc(C#N)cc2F)c2ccccc2O1
InChIInChI=1S/C19H18FN3O2/c1-22(2)19(24)18-12-23(16-5-3-4-6-17(16)25-18)11-14-8-7-13(10-21)9-15(14)20/h3-9,18H,11-12H2,1-2H3
InChIKeyIGTLIHGLTDLJKC-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.55
Rot. Bonds3

About 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 51074606) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID51074606
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2ccc(C#N)cc2F)c2ccccc2O1
InChIInChI=1S/C19H18FN3O2/c1-22(2)19(24)18-12-23(16-5-3-4-6-17(16)25-18)11-14-8-7-13(10-21)9-15(14)20/h3-9,18H,11-12H2,1-2H3
InChIKeyIGTLIHGLTDLJKC-UHFFFAOYSA-N
XLogP2.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 51074606) is 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(C)C(=O)C1CN(Cc2ccc(C#N)cc2F)c2ccccc2O1.
What is the InChIKey of 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IGTLIHGLTDLJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-22(2)19(24)18-12-23(16-5-3-4-6-17(16)25-18)11-14-8-7-13(10-21)9-15(14)20/h3-9,18H,11-12H2,1-2H3.
What are the key properties of 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-fluorophenyl)methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 51074606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).