[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone

C23H22FN3O3 — CID 53333981

IUPAC[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C23H22FN3O3/c24-16-5-6-19-17(11-16)22(18(13-25-19)23(28)27-8-2-1-3-9-27)26-12-15-4-7-20-21(10-15)30-14-29-20/h4-7,10-11,13H,1-3,8-9,12,14H2,(H,25,26)
InChIKeyNSPIPADBMYXASS-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.34
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone

[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone (PubChem CID 53333981) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
PubChem CID53333981
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc2ccc(F)cc2c1NCc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C23H22FN3O3/c24-16-5-6-19-17(11-16)22(18(13-25-19)23(28)27-8-2-1-3-9-27)26-12-15-4-7-20-21(10-15)30-14-29-20/h4-7,10-11,13H,1-3,8-9,12,14H2,(H,25,26)
InChIKeyNSPIPADBMYXASS-UHFFFAOYSA-N
XLogP4.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-fluoro-4-[(4-methylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 53333974
[4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333912
[4-[(3-ethoxy-4-methoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333929
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[4-[(2-ethoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333897
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088
[4-[(3-bromophenyl)methylamino]-6-fluoroquinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 71825043
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
[4-(2-ethylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001536
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736
[6-chloro-4-[(3,4-dimethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333943

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone (CID 53333981) is [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone is O=C(c1cnc2ccc(F)cc2c1NCc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is NSPIPADBMYXASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-16-5-6-19-17(11-16)22(18(13-25-19)23(28)27-8-2-1-3-9-27)26-12-15-4-7-20-21(10-15)30-14-29-20/h4-7,10-11,13H,1-3,8-9,12,14H2,(H,25,26).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 407.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53333981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).