2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

C25H21FN2O2S — CID 10320595

IUPAC2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESFc1ccc2scc(C3=CCN(CC4COc5ccc6ncccc6c5O4)CC3)c2c1
InChIInChI=1S/C25H21FN2O2S/c26-17-3-6-24-20(12-17)21(15-31-24)16-7-10-28(11-8-16)13-18-14-29-23-5-4-22-19(25(23)30-18)2-1-9-27-22/h1-7,9,12,15,18H,8,10-11,13-14H2
InChIKeyBPNVODXIOPKPRH-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.52
Rot. Bonds3

About 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline

2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (PubChem CID 10320595) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.

Molecular Properties

Compound Name2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
PubChem CID10320595
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
SMILESFc1ccc2scc(C3=CCN(CC4COc5ccc6ncccc6c5O4)CC3)c2c1
InChIInChI=1S/C25H21FN2O2S/c26-17-3-6-24-20(12-17)21(15-31-24)16-7-10-28(11-8-16)13-18-14-29-23-5-4-22-19(25(23)30-18)2-1-9-27-22/h1-7,9,12,15,18H,8,10-11,13-14H2
InChIKeyBPNVODXIOPKPRH-UHFFFAOYSA-N
XLogP5.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The IUPAC name of 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline (CID 10320595) is 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline.
What is the SMILES notation for 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The canonical SMILES for 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is Fc1ccc2scc(C3=CCN(CC4COc5ccc6ncccc6c5O4)CC3)c2c1.
What is the InChIKey of 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
The InChIKey is BPNVODXIOPKPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-17-3-6-24-20(12-17)21(15-31-24)16-7-10-28(11-8-16)13-18-14-29-23-5-4-22-19(25(23)30-18)2-1-9-27-22/h1-7,9,12,15,18H,8,10-11,13-14H2.
What are the key properties of 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline?
2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline has a molecular weight of 432.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline is sourced from PubChem (CID 10320595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).