[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone

C26H22F2N2O2 — CID 145262570

IUPAC[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cc(-c4ccc(F)cc4)c4oc(CN)cc4c3)c(F)c2)C1
InChIInChI=1S/C26H22F2N2O2/c1-15-13-30(14-15)26(31)17-4-7-22(24(28)11-17)18-8-19-9-21(12-29)32-25(19)23(10-18)16-2-5-20(27)6-3-16/h2-11,15H,12-14,29H2,1H3
InChIKeyFJGGGHWWBLJGHT-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.60
Rot. Bonds4

About [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone (PubChem CID 145262570) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
PubChem CID145262570
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cc(-c4ccc(F)cc4)c4oc(CN)cc4c3)c(F)c2)C1
InChIInChI=1S/C26H22F2N2O2/c1-15-13-30(14-15)26(31)17-4-7-22(24(28)11-17)18-8-19-9-21(12-29)32-25(19)23(10-18)16-2-5-20(27)6-3-16/h2-11,15H,12-14,29H2,1H3
InChIKeyFJGGGHWWBLJGHT-UHFFFAOYSA-N
XLogP5.60
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 148678164
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 159952133
trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611316
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611403
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid
CID 126611308
[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602272

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone?
The IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone (CID 145262570) is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone?
The canonical SMILES for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cc(-c4ccc(F)cc4)c4oc(CN)cc4c3)c(F)c2)C1.
What is the InChIKey of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone?
The InChIKey is FJGGGHWWBLJGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-15-13-30(14-15)26(31)17-4-7-22(24(28)11-17)18-8-19-9-21(12-29)32-25(19)23(10-18)16-2-5-20(27)6-3-16/h2-11,15H,12-14,29H2,1H3.
What are the key properties of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone?
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone has a molecular weight of 432.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 145262570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).