(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C24H24F4N6O2 — CID 153354195

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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)c1ncn2c1CCCc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C24H24F4N6O2/c1-13(25)19-11-36-23(35)34(19)20-8-9-29-22(32-20)31-14(2)21-18-5-3-4-15-10-16(24(26,27)28)6-7-17(15)33(18)12-30-21/h6-10,12-14,19H,3-5,11H2,1-2H3,(H,29,31,32)/t13-,14-,19+/m0/s1
InChIKeyCSTGBCSOLGUUSI-CKFHNAJUSA-N
MW504.49 g/mol
LogP5.03
Rot. Bonds5

About (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 153354195) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID153354195
Molecular FormulaC24H24F4N6O2
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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)c1ncn2c1CCCc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C24H24F4N6O2/c1-13(25)19-11-36-23(35)34(19)20-8-9-29-22(32-20)31-14(2)21-18-5-3-4-15-10-16(24(26,27)28)6-7-17(15)33(18)12-30-21/h6-10,12-14,19H,3-5,11H2,1-2H3,(H,29,31,32)/t13-,14-,19+/m0/s1
InChIKeyCSTGBCSOLGUUSI-CKFHNAJUSA-N
XLogP5.03
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 153354195) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-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)c1ncn2c1CCCc1cc(C(F)(F)F)ccc1-2.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is CSTGBCSOLGUUSI-CKFHNAJUSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-13(25)19-11-36-23(35)34(19)20-8-9-29-22(32-20)31-14(2)21-18-5-3-4-15-10-16(24(26,27)28)6-7-17(15)33(18)12-30-21/h6-10,12-14,19H,3-5,11H2,1-2H3,(H,29,31,32)/t13-,14-,19+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 504.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 153354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).