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

C24H26FN3O5 — CID 75366946

IUPAC1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)c1
InChIInChI=1S/C24H26FN3O5/c1-31-19-4-2-3-17(11-19)27-24(30)26-14-23-21(29)10-9-20(32-23)12-18-13-22(33-28-18)15-5-7-16(25)8-6-15/h2-8,11,13,20-21,23,29H,9-10,12,14H2,1H3,(H2,26,27,30)/t20-,21-,23+/m0/s1
InChIKeyCAWNALVUYOXMRZ-QNWVGRARSA-N
MW455.49 g/mol
LogP3.76
Rot. Bonds7

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

1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 75366946) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 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-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID75366946
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)c1
InChIInChI=1S/C24H26FN3O5/c1-31-19-4-2-3-17(11-19)27-24(30)26-14-23-21(29)10-9-20(32-23)12-18-13-22(33-28-18)15-5-7-16(25)8-6-15/h2-8,11,13,20-21,23,29H,9-10,12,14H2,1H3,(H2,26,27,30)/t20-,21-,23+/m0/s1
InChIKeyCAWNALVUYOXMRZ-QNWVGRARSA-N
XLogP3.76
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea (CID 75366946) is 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea.
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-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)c1.
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-(3-methoxyphenyl)urea?
The InChIKey is CAWNALVUYOXMRZ-QNWVGRARSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-31-19-4-2-3-17(11-19)27-24(30)26-14-23-21(29)10-9-20(32-23)12-18-13-22(33-28-18)15-5-7-16(25)8-6-15/h2-8,11,13,20-21,23,29H,9-10,12,14H2,1H3,(H2,26,27,30)/t20-,21-,23+/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-(3-methoxyphenyl)urea?
1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 455.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 75366946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).