[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate

C21H24FN3O4 — CID 166943788

IUPAC[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
SMILESCC(=O)OC(CF)CNC(=O)C1(C(C)C)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H24FN3O4/c1-13(2)21(20(27)24-12-16(11-22)28-14(3)26)10-18(25-29-21)19-17-7-5-4-6-15(17)8-9-23-19/h4-9,13,16H,10-12H2,1-3H3,(H,24,27)
InChIKeyHHALUVMIZJPFHP-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.77
Rot. Bonds7

About [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate

[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate (PubChem CID 166943788) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
PubChem CID166943788
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate
SMILESCC(=O)OC(CF)CNC(=O)C1(C(C)C)CC(c2nccc3ccccc23)=NO1
InChIInChI=1S/C21H24FN3O4/c1-13(2)21(20(27)24-12-16(11-22)28-14(3)26)10-18(25-29-21)19-17-7-5-4-6-15(17)8-9-23-19/h4-9,13,16H,10-12H2,1-3H3,(H,24,27)
InChIKeyHHALUVMIZJPFHP-UHFFFAOYSA-N
XLogP2.77
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 58412558
(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
(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
(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
(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
butan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716549
(3S)-3-[[(5S)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxohex-5-enoic acid
CID 68830938
pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716563
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
thiophen-2-ylmethyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716561
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate?
The IUPAC name of [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate (CID 166943788) is [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate.
What is the SMILES notation for [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate?
The canonical SMILES for [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate is CC(=O)OC(CF)CNC(=O)C1(C(C)C)CC(c2nccc3ccccc23)=NO1.
What is the InChIKey of [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate?
The InChIKey is HHALUVMIZJPFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-13(2)21(20(27)24-12-16(11-22)28-14(3)26)10-18(25-29-21)19-17-7-5-4-6-15(17)8-9-23-19/h4-9,13,16H,10-12H2,1-3H3,(H,24,27).
What are the key properties of [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate?
[1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate has a molecular weight of 401.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-3-[(3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl)amino]propan-2-yl] acetate is sourced from PubChem (CID 166943788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).