1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C22H23FN2O2 — CID 67280239

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3F)CC1)CO2
InChIInChI=1S/C22H23FN2O2/c23-19-4-2-1-3-17(19)6-8-21(26)25-11-9-22(10-12-25)15-27-20-7-5-16(14-24)13-18(20)22/h1-8,13H,9-12,14-15,24H2
InChIKeyPRYRRPWEAHRHJM-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.25
Rot. Bonds3

About 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 67280239) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID67280239
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3F)CC1)CO2
InChIInChI=1S/C22H23FN2O2/c23-19-4-2-1-3-17(19)6-8-21(26)25-11-9-22(10-12-25)15-27-20-7-5-16(14-24)13-18(20)22/h1-8,13H,9-12,14-15,24H2
InChIKeyPRYRRPWEAHRHJM-UHFFFAOYSA-N
XLogP3.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
CID 67279577
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
CID 67279586
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone
CID 90213573
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)-λ4-sulfanyl]furan-2-yl]methanone
CID 123979969
[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
CID 88851672
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(1-ethyl-7-methylindol-3-yl)methanone;(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(furan-3-yl)prop-2-en-1-one;(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 159577376
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
(E)-3-(2-fluorophenyl)-1-(1,3-oxazolidin-3-yl)prop-2-en-1-one
CID 151039333
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 157324305

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 67280239) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one is NCc1ccc2c(c1)C1(CCN(C(=O)C=Cc3ccccc3F)CC1)CO2.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is PRYRRPWEAHRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c23-19-4-2-1-3-17(19)6-8-21(26)25-11-9-22(10-12-25)15-27-20-7-5-16(14-24)13-18(20)22/h1-8,13H,9-12,14-15,24H2.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 366.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 67280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).