(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

C19H28Cl2FN3O2 — CID 119888900

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C2C3CCC(C3)C2N)CC1.Cl.Cl
InChIInChI=1S/C19H26FN3O2.2ClH/c1-25-16-11-14(20)4-5-15(16)22-6-8-23(9-7-22)19(24)17-12-2-3-13(10-12)18(17)21;;/h4-5,11-13,17-18H,2-3,6-10,21H2,1H3;2*1H
InChIKeyIXCUJLZXHWWGKG-UHFFFAOYSA-N
MW420.36 g/mol
LogP2.70
Rot. Bonds3

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119888900) has the molecular formula C19H28Cl2FN3O2 and a molecular weight of 420.36 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119888900
Molecular FormulaC19H28Cl2FN3O2
Molecular Weight420.36 g/mol
Exact Mass419.15
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C2C3CCC(C3)C2N)CC1.Cl.Cl
InChIInChI=1S/C19H26FN3O2.2ClH/c1-25-16-11-14(20)4-5-15(16)22-6-8-23(9-7-22)19(24)17-12-2-3-13(10-12)18(17)21;;/h4-5,11-13,17-18H,2-3,6-10,21H2,1H3;2*1H
InChIKeyIXCUJLZXHWWGKG-UHFFFAOYSA-N
XLogP2.70
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119833150
[(1S,3S)-3-aminocyclopentyl]-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 124686187
(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888902
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119888948
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
CID 129401856
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557519
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119876147
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119888881
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone;dihydrochloride
CID 119826840

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 119888900) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)C2C3CCC(C3)C2N)CC1.Cl.Cl.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is IXCUJLZXHWWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2.2ClH/c1-25-16-11-14(20)4-5-15(16)22-6-8-23(9-7-22)19(24)17-12-2-3-13(10-12)18(17)21;;/h4-5,11-13,17-18H,2-3,6-10,21H2,1H3;2*1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 420.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119888900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).