5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

C21H23FN2O3 — CID 172660232

IUPAC5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c2)cc1
InChIInChI=1S/C21H23FN2O3/c22-18-6-5-15(27-14-3-1-13(2-4-14)7-9-23)11-17(18)21(25)24-19-12-20-16(19)8-10-26-20/h1-6,11,16,19-20H,7-10,12,23H2,(H,24,25)/t16-,19+,20+/m0/s1
InChIKeyGIXBRYGKKLFXPN-PWIZWCRZSA-N
MW370.42 g/mol
LogP3.03
Rot. Bonds6

About 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 172660232) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
PubChem CID172660232
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c2)cc1
InChIInChI=1S/C21H23FN2O3/c22-18-6-5-15(27-14-3-1-13(2-4-14)7-9-23)11-17(18)21(25)24-19-12-20-16(19)8-10-26-20/h1-6,11,16,19-20H,7-10,12,23H2,(H,24,25)/t16-,19+,20+/m0/s1
InChIKeyGIXBRYGKKLFXPN-PWIZWCRZSA-N
XLogP3.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 175640732
5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
CID 172670767
5-[4-(2-aminoethyl)phenoxy]-N-(1,4-dioxan-2-ylmethyl)-2-fluorobenzamide
CID 171911804
N-[(1-acetylpiperidin-4-yl)methyl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 171389634
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 171386117
2-(4-chlorophenyl)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133268040
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
2-(4-fluorophenoxy)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91791644
2-[(4-methylphenoxy)methyl]-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-3-carboxamide
CID 91789422
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
2-naphthalen-2-yl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792975

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 172660232) is 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is NCCc1ccc(Oc2ccc(F)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c2)cc1.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The InChIKey is GIXBRYGKKLFXPN-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-18-6-5-15(27-14-3-1-13(2-4-14)7-9-23)11-17(18)21(25)24-19-12-20-16(19)8-10-26-20/h1-6,11,16,19-20H,7-10,12,23H2,(H,24,25)/t16-,19+,20+/m0/s1.
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 370.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 172660232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).