5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one

C23H26FN3O4 — CID 68818964

IUPAC5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one
SMILESN[C@H](COc1cccc2c1NC(=O)CO2)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H26FN3O4/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-27(9-7-23)12-17(25)13-29-19-2-1-3-20-22(19)26-21(28)14-30-20/h1-5,10,17H,6-9,11-14,25H2,(H,26,28)/t17-/m0/s1
InChIKeyDUIPHYMVNRMZCO-KRWDZBQOSA-N
MW427.48 g/mol
LogP2.33
Rot. Bonds5

About 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one

5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 68818964) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one
PubChem CID68818964
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one
SMILESN[C@H](COc1cccc2c1NC(=O)CO2)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H26FN3O4/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-27(9-7-23)12-17(25)13-29-19-2-1-3-20-22(19)26-21(28)14-30-20/h1-5,10,17H,6-9,11-14,25H2,(H,26,28)/t17-/m0/s1
InChIKeyDUIPHYMVNRMZCO-KRWDZBQOSA-N
XLogP2.33
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one (CID 68818964) is 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one is N[C@H](COc1cccc2c1NC(=O)CO2)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is DUIPHYMVNRMZCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN3O4/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-27(9-7-23)12-17(25)13-29-19-2-1-3-20-22(19)26-21(28)14-30-20/h1-5,10,17H,6-9,11-14,25H2,(H,26,28)/t17-/m0/s1.
What are the key properties of 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one?
5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 427.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68818964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).