(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

C17H21FN4O5 — CID 133132773

IUPAC(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
SMILESO=C1COc2c(F)cc(NC(=O)N3C[C@@H](O)[C@H](N4CCOCC4)C3)cc2N1
InChIInChI=1S/C17H21FN4O5/c18-11-5-10(6-12-16(11)27-9-15(24)20-12)19-17(25)22-7-13(14(23)8-22)21-1-3-26-4-2-21/h5-6,13-14,23H,1-4,7-9H2,(H,19,25)(H,20,24)/t13-,14-/m1/s1
InChIKeyDOEILQYYJLFHKA-ZIAGYGMSSA-N
MW380.38 g/mol
LogP0.07
Rot. Bonds2

About (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide (PubChem CID 133132773) has the molecular formula C17H21FN4O5 and a molecular weight of 380.38 g/mol. Its IUPAC name is (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
PubChem CID133132773
Molecular FormulaC17H21FN4O5
Molecular Weight380.38 g/mol
Exact Mass380.15
IUPAC Name(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
SMILESO=C1COc2c(F)cc(NC(=O)N3C[C@@H](O)[C@H](N4CCOCC4)C3)cc2N1
InChIInChI=1S/C17H21FN4O5/c18-11-5-10(6-12-16(11)27-9-15(24)20-12)19-17(25)22-7-13(14(23)8-22)21-1-3-26-4-2-21/h5-6,13-14,23H,1-4,7-9H2,(H,19,25)(H,20,24)/t13-,14-/m1/s1
InChIKeyDOEILQYYJLFHKA-ZIAGYGMSSA-N
XLogP0.07
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide (CID 133132773) is (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide is O=C1COc2c(F)cc(NC(=O)N3C[C@@H](O)[C@H](N4CCOCC4)C3)cc2N1.
What is the InChIKey of (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
The InChIKey is DOEILQYYJLFHKA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21FN4O5/c18-11-5-10(6-12-16(11)27-9-15(24)20-12)19-17(25)22-7-13(14(23)8-22)21-1-3-26-4-2-21/h5-6,13-14,23H,1-4,7-9H2,(H,19,25)(H,20,24)/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide?
(3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 133132773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).