8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

C24H27ClN2O4 — CID 11464915

IUPAC8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIInChI=1S/C24H27ClN2O4/c25-18-5-6-20-17(12-18)13-24(31-20)8-10-27(11-9-24)14-19(28)15-30-21-3-1-2-16-4-7-22(29)26-23(16)21/h1-3,5-6,12,19,28H,4,7-11,13-15H2,(H,26,29)/t19-/m0/s1
InChIKeySYOVYMUIPNLGAP-IBGZPJMESA-N
MW442.94 g/mol
LogP3.43
Rot. Bonds5

About 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 11464915) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID11464915
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIInChI=1S/C24H27ClN2O4/c25-18-5-6-20-17(12-18)13-24(31-20)8-10-27(11-9-24)14-19(28)15-30-21-3-1-2-16-4-7-22(29)26-23(16)21/h1-3,5-6,12,19,28H,4,7-11,13-15H2,(H,26,29)/t19-/m0/s1
InChIKeySYOVYMUIPNLGAP-IBGZPJMESA-N
XLogP3.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (CID 11464915) is 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1.
What is the InChIKey of 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SYOVYMUIPNLGAP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClN2O4/c25-18-5-6-20-17(12-18)13-24(31-20)8-10-27(11-9-24)14-19(28)15-30-21-3-1-2-16-4-7-22(29)26-23(16)21/h1-3,5-6,12,19,28H,4,7-11,13-15H2,(H,26,29)/t19-/m0/s1.
What are the key properties of 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 442.94 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 11464915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).