[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone

C24H22F2N2O3 — CID 68739652

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4cc(F)cc(F)c4)o3)CC1)CO2
InChIInChI=1S/C24H22F2N2O3/c25-17-10-16(11-18(26)12-17)20-3-4-22(31-20)23(29)28-7-5-24(6-8-28)14-30-21-2-1-15(13-27)9-19(21)24/h1-4,9-12H,5-8,13-14,27H2
InChIKeyNDFMDPQADMOVJI-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.25
Rot. Bonds3

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone (PubChem CID 68739652) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
PubChem CID68739652
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4cc(F)cc(F)c4)o3)CC1)CO2
InChIInChI=1S/C24H22F2N2O3/c25-17-10-16(11-18(26)12-17)20-3-4-22(31-20)23(29)28-7-5-24(6-8-28)14-30-21-2-1-15(13-27)9-19(21)24/h1-4,9-12H,5-8,13-14,27H2
InChIKeyNDFMDPQADMOVJI-UHFFFAOYSA-N
XLogP4.25
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CL82198
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JNJ-27390467 free base
CID 24180717
Befuraline hydrochloride
CID 73346
4-((3-Methyl-1-benzofuran-2-YL)carbonyl)morpholine
CID 768761
Jnj-27390467
CID 44453028
2-Benzofuranyl-4-morpholinylmethanone
CID 3819793
1-[(7-Fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-(methoxymethyl)pyrrolidine
CID 23723907
N-[(4-fluorophenyl)methyl]-N-[3-(furan-2-yl)-3-phenylpropyl]furan-2-carboxamide
CID 2965322
1-((3-Methyl-1-benzofuran-2-YL)carbonyl)piperidine
CID 768762

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone (CID 68739652) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(-c4cc(F)cc(F)c4)o3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
The InChIKey is NDFMDPQADMOVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-17-10-16(11-18(26)12-17)20-3-4-22(31-20)23(29)28-7-5-24(6-8-28)14-30-21-2-1-15(13-27)9-19(21)24/h1-4,9-12H,5-8,13-14,27H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone has a molecular weight of 424.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 68739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).