3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid

C40H45FN4O8 — CID 54770162

IUPAC3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid
SMILESCN1CCC(c2ccccc2)(c2cc(CCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)c(F)c3)ccc2O)CC1.O=CO
InChIInChI=1S/C39H43FN4O6.CH2O2/c1-44-18-15-39(16-19-44,28-7-3-2-4-8-28)30-20-25(9-13-32(30)45)6-5-17-42-38(49)26-10-11-27(31(40)21-26)22-41-23-34(47)29-12-14-33(46)36-37(29)50-24-35(48)43-36;2-1-3/h2-4,7-14,20-21,34,41,45-47H,5-6,15-19,22-24H2,1H3,(H,42,49)(H,43,48);1H,(H,2,3)/t34-;/m0./s1
InChIKeyHJUWGEXTZKEZRI-GXUZKUJRSA-N
MW728.82 g/mol
LogP4.47
Rot. Bonds12

About 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid

3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid (PubChem CID 54770162) has the molecular formula C40H45FN4O8 and a molecular weight of 728.82 g/mol. Its IUPAC name is 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid.

Molecular Properties

Compound Name3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid
PubChem CID54770162
Molecular FormulaC40H45FN4O8
Molecular Weight728.82 g/mol
Exact Mass728.32
IUPAC Name3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid
SMILESCN1CCC(c2ccccc2)(c2cc(CCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)c(F)c3)ccc2O)CC1.O=CO
InChIInChI=1S/C39H43FN4O6.CH2O2/c1-44-18-15-39(16-19-44,28-7-3-2-4-8-28)30-20-25(9-13-32(30)45)6-5-17-42-38(49)26-10-11-27(31(40)21-26)22-41-23-34(47)29-12-14-33(46)36-37(29)50-24-35(48)43-36;2-1-3/h2-4,7-14,20-21,34,41,45-47H,5-6,15-19,22-24H2,1H3,(H,42,49)(H,43,48);1H,(H,2,3)/t34-;/m0./s1
InChIKeyHJUWGEXTZKEZRI-GXUZKUJRSA-N
XLogP4.47
TPSA180.69 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 54.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid?
The IUPAC name of 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid (CID 54770162) is 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid.
What is the SMILES notation for 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid?
The canonical SMILES for 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid is CN1CCC(c2ccccc2)(c2cc(CCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)c(F)c3)ccc2O)CC1.O=CO.
What is the InChIKey of 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid?
The InChIKey is HJUWGEXTZKEZRI-GXUZKUJRSA-N. The full InChI is InChI=1S/C39H43FN4O6.CH2O2/c1-44-18-15-39(16-19-44,28-7-3-2-4-8-28)30-20-25(9-13-32(30)45)6-5-17-42-38(49)26-10-11-27(31(40)21-26)22-41-23-34(47)29-12-14-33(46)36-37(29)50-24-35(48)43-36;2-1-3/h2-4,7-14,20-21,34,41,45-47H,5-6,15-19,22-24H2,1H3,(H,42,49)(H,43,48);1H,(H,2,3)/t34-;/m0./s1.
What are the key properties of 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid?
3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid has a molecular weight of 728.82 g/mol, XLogP of 4.47, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]benzamide;formic acid is sourced from PubChem (CID 54770162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).