[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate

C29H27FN2O6 — CID 165025020

IUPAC[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate
SMILESCC(C)[C@@]1(C(=O)C[C@H]2CC(=O)O[C@@]2(CF)OC(=O)c2ccccc2)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C29H27FN2O6/c1-18(2)28(16-23(32-38-28)26-22-11-7-6-8-19(22)12-13-31-26)24(33)14-21-15-25(34)36-29(21,17-30)37-27(35)20-9-4-3-5-10-20/h3-13,18,21H,14-17H2,1-2H3/t21-,28+,29-/m0/s1
InChIKeyLTABOWZNMBAORQ-WSZKRTDOSA-N
MW518.54 g/mol
LogP4.80
Rot. Bonds8

About [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate

[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate (PubChem CID 165025020) has the molecular formula C29H27FN2O6 and a molecular weight of 518.54 g/mol. Its IUPAC name is [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate
PubChem CID165025020
Molecular FormulaC29H27FN2O6
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate
SMILESCC(C)[C@@]1(C(=O)C[C@H]2CC(=O)O[C@@]2(CF)OC(=O)c2ccccc2)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C29H27FN2O6/c1-18(2)28(16-23(32-38-28)26-22-11-7-6-8-19(22)12-13-31-26)24(33)14-21-15-25(34)36-29(21,17-30)37-27(35)20-9-4-3-5-10-20/h3-13,18,21H,14-17H2,1-2H3/t21-,28+,29-/m0/s1
InChIKeyLTABOWZNMBAORQ-WSZKRTDOSA-N
XLogP4.80
TPSA104.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate
CID 164985729
[(2R,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] 4-(trifluoromethyl)benzoate
CID 166943632
[(2S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] propanoate
CID 174230382
[(2S,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl] propanoate
CID 155213214
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 11633038
2-[(2S,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl]acetic acid
CID 174230195
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
CID 166943788
prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 165083989
(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 59826837
(3R,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 143865269
(3S,4R)-5-fluoro-4-hydroxy-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 143865270
heptyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 165065802

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate (CID 165025020) is [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate is CC(C)[C@@]1(C(=O)C[C@H]2CC(=O)O[C@@]2(CF)OC(=O)c2ccccc2)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate?
The InChIKey is LTABOWZNMBAORQ-WSZKRTDOSA-N. The full InChI is InChI=1S/C29H27FN2O6/c1-18(2)28(16-23(32-38-28)26-22-11-7-6-8-19(22)12-13-31-26)24(33)14-21-15-25(34)36-29(21,17-30)37-27(35)20-9-4-3-5-10-20/h3-13,18,21H,14-17H2,1-2H3/t21-,28+,29-/m0/s1.
What are the key properties of [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate?
[(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate has a molecular weight of 518.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] benzoate is sourced from PubChem (CID 165025020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).