5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one

C23H25ClN2O5 — CID 69435853

IUPAC5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIInChI=1S/C23H25ClN2O5/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-26(9-7-23)12-17(27)13-29-19-2-1-3-20-22(19)25-21(28)14-30-20/h1-5,10,17,27H,6-9,11-14H2,(H,25,28)/t17-/m0/s1
InChIKeyLUXDNYIVTMMDTA-KRWDZBQOSA-N
MW444.92 g/mol
LogP2.88
Rot. Bonds5

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

5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 69435853) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one
PubChem CID69435853
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIInChI=1S/C23H25ClN2O5/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-26(9-7-23)12-17(27)13-29-19-2-1-3-20-22(19)25-21(28)14-30-20/h1-5,10,17,27H,6-9,11-14H2,(H,25,28)/t17-/m0/s1
InChIKeyLUXDNYIVTMMDTA-KRWDZBQOSA-N
XLogP2.88
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one (CID 69435853) is 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1.
What is the InChIKey of 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is LUXDNYIVTMMDTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c24-16-4-5-18-15(10-16)11-23(31-18)6-8-26(9-7-23)12-17(27)13-29-19-2-1-3-20-22(19)25-21(28)14-30-20/h1-5,10,17,27H,6-9,11-14H2,(H,25,28)/t17-/m0/s1.
What are the key properties of 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one?
5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 444.92 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69435853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).