3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile

C22H20FN7O3 — CID 155563728

IUPAC3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C#N)ccc1-2
InChIInChI=1S/C22H20FN7O3/c1-12(23)16-9-33-22(31)30(16)19-5-6-25-21(28-19)27-13(2)20-17-10-32-18-7-14(8-24)3-4-15(18)29(17)11-26-20/h3-7,11-13,16H,9-10H2,1-2H3,(H,25,27,28)/t12-,13-,16+/m0/s1
InChIKeyYCFBELNVDGZYFD-HEHGZKQESA-N
MW449.45 g/mol
LogP3.28
Rot. Bonds5

About 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile

3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile (PubChem CID 155563728) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile
PubChem CID155563728
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C#N)ccc1-2
InChIInChI=1S/C22H20FN7O3/c1-12(23)16-9-33-22(31)30(16)19-5-6-25-21(28-19)27-13(2)20-17-10-32-18-7-14(8-24)3-4-15(18)29(17)11-26-20/h3-7,11-13,16H,9-10H2,1-2H3,(H,25,27,28)/t12-,13-,16+/m0/s1
InChIKeyYCFBELNVDGZYFD-HEHGZKQESA-N
XLogP3.28
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile?
The IUPAC name of 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile (CID 155563728) is 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile.
What is the SMILES notation for 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile?
The canonical SMILES for 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C#N)ccc1-2.
What is the InChIKey of 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile?
The InChIKey is YCFBELNVDGZYFD-HEHGZKQESA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-12(23)16-9-33-22(31)30(16)19-5-6-25-21(28-19)27-13(2)20-17-10-32-18-7-14(8-24)3-4-15(18)29(17)11-26-20/h3-7,11-13,16H,9-10H2,1-2H3,(H,25,27,28)/t12-,13-,16+/m0/s1.
What are the key properties of 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile?
3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile has a molecular weight of 449.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-7-carbonitrile is sourced from PubChem (CID 155563728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).