4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C20H20FN3O3 — CID 167958101

IUPAC4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN[C@H]1CCc2c(F)cccc21
InChIInChI=1S/C20H20FN3O3/c21-17-8-4-7-16-15(17)9-10-18(16)22-11-14(25)12-24-19(23-27-20(24)26)13-5-2-1-3-6-13/h1-8,14,18,22,25H,9-12H2/t14?,18-/m0/s1
InChIKeyFCCHPZBOPQXCKX-IBYPIGCZSA-N
MW369.40 g/mol
LogP2.28
Rot. Bonds6

About 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 167958101) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID167958101
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN[C@H]1CCc2c(F)cccc21
InChIInChI=1S/C20H20FN3O3/c21-17-8-4-7-16-15(17)9-10-18(16)22-11-14(25)12-24-19(23-27-20(24)26)13-5-2-1-3-6-13/h1-8,14,18,22,25H,9-12H2/t14?,18-/m0/s1
InChIKeyFCCHPZBOPQXCKX-IBYPIGCZSA-N
XLogP2.28
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 167958101) is 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN[C@H]1CCc2c(F)cccc21.
What is the InChIKey of 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is FCCHPZBOPQXCKX-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-17-8-4-7-16-15(17)9-10-18(16)22-11-14(25)12-24-19(23-27-20(24)26)13-5-2-1-3-6-13/h1-8,14,18,22,25H,9-12H2/t14?,18-/m0/s1.
What are the key properties of 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 369.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167958101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).