1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine

C21H22FN3O3 — CID 56856076

IUPAC1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine
SMILESFc1ccc2cc(CNCC3COCCO3)c(OCc3cccnc3)nc2c1
InChIInChI=1S/C21H22FN3O3/c22-18-4-3-16-8-17(11-24-12-19-14-26-6-7-27-19)21(25-20(16)9-18)28-13-15-2-1-5-23-10-15/h1-5,8-10,19,24H,6-7,11-14H2
InChIKeyNKIWUEVNTGEVRC-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.85
Rot. Bonds7

About 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine

1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine (PubChem CID 56856076) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine
PubChem CID56856076
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine
SMILESFc1ccc2cc(CNCC3COCCO3)c(OCc3cccnc3)nc2c1
InChIInChI=1S/C21H22FN3O3/c22-18-4-3-16-8-17(11-24-12-19-14-26-6-7-27-19)21(25-20(16)9-18)28-13-15-2-1-5-23-10-15/h1-5,8-10,19,24H,6-7,11-14H2
InChIKeyNKIWUEVNTGEVRC-UHFFFAOYSA-N
XLogP2.85
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine (CID 56856076) is 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine is Fc1ccc2cc(CNCC3COCCO3)c(OCc3cccnc3)nc2c1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine?
The InChIKey is NKIWUEVNTGEVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-18-4-3-16-8-17(11-24-12-19-14-26-6-7-27-19)21(25-20(16)9-18)28-13-15-2-1-5-23-10-15/h1-5,8-10,19,24H,6-7,11-14H2.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine has a molecular weight of 383.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[[7-fluoro-2-(pyridin-3-ylmethoxy)quinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 56856076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).