[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C27H33FN2O5 — CID 10254761

IUPAC[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIInChI=1S/C27H33FN2O5/c1-18-2-4-23(26(33)30-9-6-21(31)16-30)25(12-18)34-17-22(32)15-29-10-7-27(8-11-29)14-19-13-20(28)3-5-24(19)35-27/h2-5,12-13,21-22,31-32H,6-11,14-17H2,1H3/t21-,22-/m0/s1
InChIKeyYZXXVFCINAUYKV-VXKWHMMOSA-N
MW484.57 g/mol
LogP2.55
Rot. Bonds6

About [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 10254761) has the molecular formula C27H33FN2O5 and a molecular weight of 484.57 g/mol. Its IUPAC name is [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID10254761
Molecular FormulaC27H33FN2O5
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIInChI=1S/C27H33FN2O5/c1-18-2-4-23(26(33)30-9-6-21(31)16-30)25(12-18)34-17-22(32)15-29-10-7-27(8-11-29)14-19-13-20(28)3-5-24(19)35-27/h2-5,12-13,21-22,31-32H,6-11,14-17H2,1H3/t21-,22-/m0/s1
InChIKeyYZXXVFCINAUYKV-VXKWHMMOSA-N
XLogP2.55
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 10254761) is [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1.
What is the InChIKey of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is YZXXVFCINAUYKV-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H33FN2O5/c1-18-2-4-23(26(33)30-9-6-21(31)16-30)25(12-18)34-17-22(32)15-29-10-7-27(8-11-29)14-19-13-20(28)3-5-24(19)35-27/h2-5,12-13,21-22,31-32H,6-11,14-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 484.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 10254761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).