4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine

C25H26FN3O2 — CID 10002162

IUPAC4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCCn1ccc2ccc(F)cc21)O3
InChIInChI=1S/C25H26FN3O2/c1-17-4-7-21-22(28-17)8-9-24-25(21)31-20(16-30-24)15-27-11-2-3-12-29-13-10-18-5-6-19(26)14-23(18)29/h4-10,13-14,20,27H,2-3,11-12,15-16H2,1H3
InChIKeyYPZIIQJWMOCDIJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.85
Rot. Bonds7

About 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine

4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine (PubChem CID 10002162) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
PubChem CID10002162
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
SMILESCc1ccc2c3c(ccc2n1)OCC(CNCCCCn1ccc2ccc(F)cc21)O3
InChIInChI=1S/C25H26FN3O2/c1-17-4-7-21-22(28-17)8-9-24-25(21)31-20(16-30-24)15-27-11-2-3-12-29-13-10-18-5-6-19(26)14-23(18)29/h4-10,13-14,20,27H,2-3,11-12,15-16H2,1H3
InChIKeyYPZIIQJWMOCDIJ-UHFFFAOYSA-N
XLogP4.85
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine?
The IUPAC name of 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine (CID 10002162) is 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine?
The canonical SMILES for 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine is Cc1ccc2c3c(ccc2n1)OCC(CNCCCCn1ccc2ccc(F)cc21)O3.
What is the InChIKey of 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine?
The InChIKey is YPZIIQJWMOCDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-17-4-7-21-22(28-17)8-9-24-25(21)31-20(16-30-24)15-27-11-2-3-12-29-13-10-18-5-6-19(26)14-23(18)29/h4-10,13-14,20,27H,2-3,11-12,15-16H2,1H3.
What are the key properties of 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine?
4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine has a molecular weight of 419.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 10002162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).