methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate

C26H21ClF4N2O5 — CID 46926751

IUPACmethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3cnc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C26H21ClF4N2O5/c1-13(17-6-4-14(8-19(17)27)15-5-7-18(20(28)9-15)24(35)37-3)25(36,26(29,30)31)16-10-21-23(32-11-16)38-12-22(34)33(21)2/h4-11,13,36H,12H2,1-3H3/t13-,25-/m1/s1
InChIKeyAQIVHYZFUWAZMK-YMXBGEKHSA-N
MW552.91 g/mol
LogP5.24
Rot. Bonds5

About methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 46926751) has the molecular formula C26H21ClF4N2O5 and a molecular weight of 552.91 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID46926751
Molecular FormulaC26H21ClF4N2O5
Molecular Weight552.91 g/mol
Exact Mass552.11
IUPAC Namemethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3cnc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C26H21ClF4N2O5/c1-13(17-6-4-14(8-19(17)27)15-5-7-18(20(28)9-15)24(35)37-3)25(36,26(29,30)31)16-10-21-23(32-11-16)38-12-22(34)33(21)2/h4-11,13,36H,12H2,1-3H3/t13-,25-/m1/s1
InChIKeyAQIVHYZFUWAZMK-YMXBGEKHSA-N
XLogP5.24
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 46926751) is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc([C@@H](C)[C@@](O)(c3cnc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is AQIVHYZFUWAZMK-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H21ClF4N2O5/c1-13(17-6-4-14(8-19(17)27)15-5-7-18(20(28)9-15)24(35)37-3)25(36,26(29,30)31)16-10-21-23(32-11-16)38-12-22(34)33(21)2/h4-11,13,36H,12H2,1-3H3/t13-,25-/m1/s1.
What are the key properties of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate?
methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 552.91 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-2-oxopyrido[2,3-b][1,4]oxazin-7-yl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 46926751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).