1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea

C17H23FN4O4 — CID 125164881

IUPAC1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea
SMILESO=C1COc2c(F)cc(NC(=O)NCCCN3CCC[C@H](O)C3)cc2N1
InChIInChI=1S/C17H23FN4O4/c18-13-7-11(8-14-16(13)26-10-15(24)21-14)20-17(25)19-4-2-6-22-5-1-3-12(23)9-22/h7-8,12,23H,1-6,9-10H2,(H,21,24)(H2,19,20,25)/t12-/m0/s1
InChIKeyFUAUPLPURHQVAT-LBPRGKRZSA-N
MW366.39 g/mol
LogP1.12
Rot. Bonds5

About 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea

1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea (PubChem CID 125164881) has the molecular formula C17H23FN4O4 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea
PubChem CID125164881
Molecular FormulaC17H23FN4O4
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea
SMILESO=C1COc2c(F)cc(NC(=O)NCCCN3CCC[C@H](O)C3)cc2N1
InChIInChI=1S/C17H23FN4O4/c18-13-7-11(8-14-16(13)26-10-15(24)21-14)20-17(25)19-4-2-6-22-5-1-3-12(23)9-22/h7-8,12,23H,1-6,9-10H2,(H,21,24)(H2,19,20,25)/t12-/m0/s1
InChIKeyFUAUPLPURHQVAT-LBPRGKRZSA-N
XLogP1.12
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea?
The IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea (CID 125164881) is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea is O=C1COc2c(F)cc(NC(=O)NCCCN3CCC[C@H](O)C3)cc2N1.
What is the InChIKey of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea?
The InChIKey is FUAUPLPURHQVAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23FN4O4/c18-13-7-11(8-14-16(13)26-10-15(24)21-14)20-17(25)19-4-2-6-22-5-1-3-12(23)9-22/h7-8,12,23H,1-6,9-10H2,(H,21,24)(H2,19,20,25)/t12-/m0/s1.
What are the key properties of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea?
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea has a molecular weight of 366.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]urea is sourced from PubChem (CID 125164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).