1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea

C20H26FN3O4 — CID 75536249

IUPAC1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C20H26FN3O4/c1-12(2)23-20(26)22-11-19-17(25)8-7-16(27-19)9-15-10-18(28-24-15)13-3-5-14(21)6-4-13/h3-6,10,12,16-17,19,25H,7-9,11H2,1-2H3,(H2,22,23,26)/t16-,17-,19+/m0/s1
InChIKeyHQDAZGPRTONRNK-JENIJYKNSA-N
MW391.44 g/mol
LogP2.64
Rot. Bonds6

About 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536249) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536249
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C20H26FN3O4/c1-12(2)23-20(26)22-11-19-17(25)8-7-16(27-19)9-15-10-18(28-24-15)13-3-5-14(21)6-4-13/h3-6,10,12,16-17,19,25H,7-9,11H2,1-2H3,(H2,22,23,26)/t16-,17-,19+/m0/s1
InChIKeyHQDAZGPRTONRNK-JENIJYKNSA-N
XLogP2.64
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea (CID 75536249) is 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is HQDAZGPRTONRNK-JENIJYKNSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-12(2)23-20(26)22-11-19-17(25)8-7-16(27-19)9-15-10-18(28-24-15)13-3-5-14(21)6-4-13/h3-6,10,12,16-17,19,25H,7-9,11H2,1-2H3,(H2,22,23,26)/t16-,17-,19+/m0/s1.
What are the key properties of 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 391.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).