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

C21H20ClFN6O3 — CID 155533681

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(Cl)ccc1-2
InChIInChI=1S/C21H20ClFN6O3/c1-11(23)15-8-32-21(30)29(15)18-5-6-24-20(27-18)26-12(2)19-16-9-31-17-7-13(22)3-4-14(17)28(16)10-25-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,26,27)/t11-,12-,15+/m0/s1
InChIKeyRVXDEQDSCZUOIM-SLEUVZQESA-N
MW458.88 g/mol
LogP4.06
Rot. Bonds5

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

(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 155533681) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID155533681
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(Cl)ccc1-2
InChIInChI=1S/C21H20ClFN6O3/c1-11(23)15-8-32-21(30)29(15)18-5-6-24-20(27-18)26-12(2)19-16-9-31-17-7-13(22)3-4-14(17)28(16)10-25-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,26,27)/t11-,12-,15+/m0/s1
InChIKeyRVXDEQDSCZUOIM-SLEUVZQESA-N
XLogP4.06
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 155533681) is (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(Cl)ccc1-2.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is RVXDEQDSCZUOIM-SLEUVZQESA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-11(23)15-8-32-21(30)29(15)18-5-6-24-20(27-18)26-12(2)19-16-9-31-17-7-13(22)3-4-14(17)28(16)10-25-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,26,27)/t11-,12-,15+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 458.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 155533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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