2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

C15H14F2N4O2 — CID 68585011

IUPAC2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCC(=O)N1CC(N(C)c2nc3c(C#N)c(C)c(F)c(F)c3o2)C1
InChIInChI=1S/C15H14F2N4O2/c1-7-10(4-18)13-14(12(17)11(7)16)23-15(19-13)20(3)9-5-21(6-9)8(2)22/h9H,5-6H2,1-3H3
InChIKeyXNGGLDMDCGIMEB-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.95
Rot. Bonds2

About 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile

2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68585011) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68585011
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCC(=O)N1CC(N(C)c2nc3c(C#N)c(C)c(F)c(F)c3o2)C1
InChIInChI=1S/C15H14F2N4O2/c1-7-10(4-18)13-14(12(17)11(7)16)23-15(19-13)20(3)9-5-21(6-9)8(2)22/h9H,5-6H2,1-3H3
InChIKeyXNGGLDMDCGIMEB-UHFFFAOYSA-N
XLogP1.95
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68585011) is 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is CC(=O)N1CC(N(C)c2nc3c(C#N)c(C)c(F)c(F)c3o2)C1.
What is the InChIKey of 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is XNGGLDMDCGIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-7-10(4-18)13-14(12(17)11(7)16)23-15(19-13)20(3)9-5-21(6-9)8(2)22/h9H,5-6H2,1-3H3.
What are the key properties of 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile?
2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 320.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68585011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).