N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide

C21H19FN4O3 — CID 170754480

IUPACN-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)c(F)c3)cc21
InChIInChI=1S/C21H19FN4O3/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27)
InChIKeyPCXZRZHYQUGFGP-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.71
Rot. Bonds5

About N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide

N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide (PubChem CID 170754480) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide
PubChem CID170754480
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)c(F)c3)cc21
InChIInChI=1S/C21H19FN4O3/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27)
InChIKeyPCXZRZHYQUGFGP-UHFFFAOYSA-N
XLogP1.71
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide (CID 170754480) is N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)c(F)c3)cc21.
What is the InChIKey of N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide?
The InChIKey is PCXZRZHYQUGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-26-18-8-13(4-5-19(18)29-21(26)28)12-2-3-14(17(22)7-12)6-16(9-23)25-20(27)15-10-24-11-15/h2-5,7-8,15-16,24H,6,10-11H2,1H3,(H,25,27).
What are the key properties of N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide?
N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 170754480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).