3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine

C25H27F2N3O2 — CID 24823986

IUPAC3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCN1CCCc2cc(F)c(F)cc21)O3
InChIInChI=1S/C25H27F2N3O2/c1-16-5-6-19-22(29-16)7-8-24-25(19)32-18(15-31-24)14-28-9-3-11-30-10-2-4-17-12-20(26)21(27)13-23(17)30/h5-8,12-13,18,28H,2-4,9-11,14-15H2,1H3
InChIKeyREYCGBRSIAHOLB-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.39
Rot. Bonds6

About 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine

3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine (PubChem CID 24823986) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine
PubChem CID24823986
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCN1CCCc2cc(F)c(F)cc21)O3
InChIInChI=1S/C25H27F2N3O2/c1-16-5-6-19-22(29-16)7-8-24-25(19)32-18(15-31-24)14-28-9-3-11-30-10-2-4-17-12-20(26)21(27)13-23(17)30/h5-8,12-13,18,28H,2-4,9-11,14-15H2,1H3
InChIKeyREYCGBRSIAHOLB-UHFFFAOYSA-N
XLogP4.39
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine (CID 24823986) is 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine is Cc1ccc2c3c(ccc2n1)OCC(CNCCCN1CCCc2cc(F)c(F)cc21)O3.
What is the InChIKey of 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine?
The InChIKey is REYCGBRSIAHOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-16-5-6-19-22(29-16)7-8-24-25(19)32-18(15-31-24)14-28-9-3-11-30-10-2-4-17-12-20(26)21(27)13-23(17)30/h5-8,12-13,18,28H,2-4,9-11,14-15H2,1H3.
What are the key properties of 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine?
3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine has a molecular weight of 439.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 24823986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).