N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine

C25H21FN2O2 — CID 26337971

IUPACN-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
SMILESFc1ccc(-c2nc3cc4c(cc3cc2CNCCc2ccccc2)OCO4)cc1
InChIInChI=1S/C25H21FN2O2/c26-21-8-6-18(7-9-21)25-20(15-27-11-10-17-4-2-1-3-5-17)12-19-13-23-24(30-16-29-23)14-22(19)28-25/h1-9,12-14,27H,10-11,15-16H2
InChIKeyUAHRBOVURATBJI-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.10
Rot. Bonds6

About N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine

N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine (PubChem CID 26337971) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
PubChem CID26337971
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC NameN-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine
SMILESFc1ccc(-c2nc3cc4c(cc3cc2CNCCc2ccccc2)OCO4)cc1
InChIInChI=1S/C25H21FN2O2/c26-21-8-6-18(7-9-21)25-20(15-27-11-10-17-4-2-1-3-5-17)12-19-13-23-24(30-16-29-23)14-22(19)28-25/h1-9,12-14,27H,10-11,15-16H2
InChIKeyUAHRBOVURATBJI-UHFFFAOYSA-N
XLogP5.10
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1-thiophen-2-ylmethanamine
CID 26336142
1-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)methanamine
CID 42276305
1-(2-fluorophenyl)-N-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]methanamine
CID 42480618
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
3-[(6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylamino]propan-1-ol
CID 42398192
methyl 4-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazine-1-carboxylate
CID 70752566
N-[[6-[(3-fluorophenyl)methoxy]-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-methoxypropan-1-amine
CID 42433159
[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 70778330
6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazoline
CID 50901206
7-[[2-(3-methoxyphenyl)ethylamino]methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 126467217
N-[(7-fluoro-2-thiophen-3-ylquinolin-3-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 29085678
N-[[6-[(3-fluorophenyl)methoxy]-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1-(5-methylfuran-2-yl)methanamine
CID 42485314

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine (CID 26337971) is N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine is Fc1ccc(-c2nc3cc4c(cc3cc2CNCCc2ccccc2)OCO4)cc1.
What is the InChIKey of N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine?
The InChIKey is UAHRBOVURATBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c26-21-8-6-18(7-9-21)25-20(15-27-11-10-17-4-2-1-3-5-17)12-19-13-23-24(30-16-29-23)14-22(19)28-25/h1-9,12-14,27H,10-11,15-16H2.
What are the key properties of N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine?
N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine has a molecular weight of 400.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 26337971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).