1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

C18H23FN2O2 — CID 96513456

IUPAC1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2cc3cc(F)ccc3o2)[C@H](C)C1
InChIInChI=1S/C18H23FN2O2/c1-3-18(22)21-7-6-16(12(2)11-21)20-10-15-9-13-8-14(19)4-5-17(13)23-15/h4-5,8-9,12,16,20H,3,6-7,10-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyBMMHAQMJIKXXJH-MLGOLLRUSA-N
MW318.39 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 96513456) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
PubChem CID96513456
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2cc3cc(F)ccc3o2)[C@H](C)C1
InChIInChI=1S/C18H23FN2O2/c1-3-18(22)21-7-6-16(12(2)11-21)20-10-15-9-13-8-14(19)4-5-17(13)23-15/h4-5,8-9,12,16,20H,3,6-7,10-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyBMMHAQMJIKXXJH-MLGOLLRUSA-N
XLogP3.31
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (CID 96513456) is 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](NCc2cc3cc(F)ccc3o2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is BMMHAQMJIKXXJH-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-3-18(22)21-7-6-16(12(2)11-21)20-10-15-9-13-8-14(19)4-5-17(13)23-15/h4-5,8-9,12,16,20H,3,6-7,10-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 318.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 96513456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).