(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H20F4N6O3 — CID 153354197

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C22H20F4N6O3/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30)/t11-,12-,15+/m0/s1
InChIKeyKPMCKYLLJGRODE-SLEUVZQESA-N
MW492.43 g/mol
LogP4.43
Rot. Bonds5

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

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 153354197) has the molecular formula C22H20F4N6O3 and a molecular weight of 492.43 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID153354197
Molecular FormulaC22H20F4N6O3
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C22H20F4N6O3/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30)/t11-,12-,15+/m0/s1
InChIKeyKPMCKYLLJGRODE-SLEUVZQESA-N
XLogP4.43
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 153354197) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is KPMCKYLLJGRODE-SLEUVZQESA-N. The full InChI is InChI=1S/C22H20F4N6O3/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30)/t11-,12-,15+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 492.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 153354197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).