[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

C20H24FN3O4 — CID 110164372

IUPAC[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C20H24FN3O4/c21-15-3-1-14(2-4-15)19-13-16(22-28-19)20(26)24-7-5-17(18(25)6-8-24)23-9-11-27-12-10-23/h1-4,13,17-18,25H,5-12H2/t17-,18-/m0/s1
InChIKeyVVPAADCBQYHHGB-ROUUACIJSA-N
MW389.43 g/mol
LogP1.78
Rot. Bonds3

About [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone

[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (PubChem CID 110164372) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
PubChem CID110164372
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1
InChIInChI=1S/C20H24FN3O4/c21-15-3-1-14(2-4-15)19-13-16(22-28-19)20(26)24-7-5-17(18(25)6-8-24)23-9-11-27-12-10-23/h1-4,13,17-18,25H,5-12H2/t17-,18-/m0/s1
InChIKeyVVPAADCBQYHHGB-ROUUACIJSA-N
XLogP1.78
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone (CID 110164372) is [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)on1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
The InChIKey is VVPAADCBQYHHGB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24FN3O4/c21-15-3-1-14(2-4-15)19-13-16(22-28-19)20(26)24-7-5-17(18(25)6-8-24)23-9-11-27-12-10-23/h1-4,13,17-18,25H,5-12H2/t17-,18-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone?
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 110164372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).