1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

C24H28FNO3 — CID 92584835

IUPAC1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
SMILESC[C@H]1Cc2cc(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1
InChIInChI=1S/C24H28FNO3/c1-17-13-20-14-18(8-10-22(20)29-17)9-11-24(27)26-12-4-5-19(15-26)16-28-23-7-3-2-6-21(23)25/h2-3,6-8,10,14,17,19H,4-5,9,11-13,15-16H2,1H3/t17-,19-/m0/s1
InChIKeyMAASJQQDZZNDRB-HKUYNNGSSA-N
MW397.49 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one (PubChem CID 92584835) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
PubChem CID92584835
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
SMILESC[C@H]1Cc2cc(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1
InChIInChI=1S/C24H28FNO3/c1-17-13-20-14-18(8-10-22(20)29-17)9-11-24(27)26-12-4-5-19(15-26)16-28-23-7-3-2-6-21(23)25/h2-3,6-8,10,14,17,19H,4-5,9,11-13,15-16H2,1H3/t17-,19-/m0/s1
InChIKeyMAASJQQDZZNDRB-HKUYNNGSSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one (CID 92584835) is 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one is C[C@H]1Cc2cc(CCC(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2O1.
What is the InChIKey of 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The InChIKey is MAASJQQDZZNDRB-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-17-13-20-14-18(8-10-22(20)29-17)9-11-24(27)26-12-4-5-19(15-26)16-28-23-7-3-2-6-21(23)25/h2-3,6-8,10,14,17,19H,4-5,9,11-13,15-16H2,1H3/t17-,19-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one has a molecular weight of 397.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one is sourced from PubChem (CID 92584835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).