[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride

C22H26ClFN2O4 — CID 172911503

IUPAC[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)c2)cc1
InChIInChI=1S/C22H25FN2O4.ClH/c23-20-6-5-18(29-17-3-1-15(2-4-17)7-8-24)9-19(20)21(27)25-10-16-11-28-14-22(16,12-25)13-26;/h1-6,9,16,26H,7-8,10-14,24H2;1H/t16-,22-;/m0./s1
InChIKeyKOQCFIQXJZVVAD-VPRHZQQDSA-N
MW436.91 g/mol
LogP2.62
Rot. Bonds6

About [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride (PubChem CID 172911503) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
PubChem CID172911503
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)c2)cc1
InChIInChI=1S/C22H25FN2O4.ClH/c23-20-6-5-18(29-17-3-1-15(2-4-17)7-8-24)9-19(20)21(27)25-10-16-11-28-14-22(16,12-25)13-26;/h1-6,9,16,26H,7-8,10-14,24H2;1H/t16-,22-;/m0./s1
InChIKeyKOQCFIQXJZVVAD-VPRHZQQDSA-N
XLogP2.62
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride with MolForge

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
CID 172909964
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
CID 172659164
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402
9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride
CID 172911519
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride (CID 172911503) is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride is Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)c2)cc1.
What is the InChIKey of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride?
The InChIKey is KOQCFIQXJZVVAD-VPRHZQQDSA-N. The full InChI is InChI=1S/C22H25FN2O4.ClH/c23-20-6-5-18(29-17-3-1-15(2-4-17)7-8-24)9-19(20)21(27)25-10-16-11-28-14-22(16,12-25)13-26;/h1-6,9,16,26H,7-8,10-14,24H2;1H/t16-,22-;/m0./s1.
What are the key properties of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride?
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride has a molecular weight of 436.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride is sourced from PubChem (CID 172911503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).