(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole

C20H24FNO3 — CID 143402043

IUPAC(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
SMILESCOc1ccc2c(c1)OCO2.Fc1ccc([C@@H]2CCCNCC2)cc1
InChIInChI=1S/C12H16FN.C8H8O3/c13-12-5-3-11(4-6-12)10-2-1-8-14-9-7-10;1-9-6-2-3-7-8(4-6)11-5-10-7/h3-6,10,14H,1-2,7-9H2;2-4H,5H2,1H3/t10-;/m1./s1
InChIKeyYQENPTYUDCATFK-HNCPQSOCSA-N
MW345.41 g/mol
LogP4.11
Rot. Bonds2

About (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole

(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole (PubChem CID 143402043) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
PubChem CID143402043
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
SMILESCOc1ccc2c(c1)OCO2.Fc1ccc([C@@H]2CCCNCC2)cc1
InChIInChI=1S/C12H16FN.C8H8O3/c13-12-5-3-11(4-6-12)10-2-1-8-14-9-7-10;1-9-6-2-3-7-8(4-6)11-5-10-7/h3-6,10,14H,1-2,7-9H2;2-4H,5H2,1H3/t10-;/m1./s1
InChIKeyYQENPTYUDCATFK-HNCPQSOCSA-N
XLogP4.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
ethane;4-(4-fluorophenyl)piperidine
CID 144692128
3-(4-methoxyphenyl)piperidine
CID 12937920
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
4-(6-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117342505

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole?
The IUPAC name of (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole (CID 143402043) is (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole?
The canonical SMILES for (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole is COc1ccc2c(c1)OCO2.Fc1ccc([C@@H]2CCCNCC2)cc1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole?
The InChIKey is YQENPTYUDCATFK-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16FN.C8H8O3/c13-12-5-3-11(4-6-12)10-2-1-8-14-9-7-10;1-9-6-2-3-7-8(4-6)11-5-10-7/h3-6,10,14H,1-2,7-9H2;2-4H,5H2,1H3/t10-;/m1./s1.
What are the key properties of (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole?
(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole has a molecular weight of 345.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole is sourced from PubChem (CID 143402043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).