2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide

C21H21Cl2FN4O2 — CID 139782433

IUPAC2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide
SMILESCNCCNc1c(COC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(F)cc12
InChIInChI=1S/C21H21Cl2FN4O2/c1-25-6-7-26-19-12(11-30-2)10-27-20-14(19)8-13(24)9-17(20)28-21(29)18-15(22)4-3-5-16(18)23/h3-5,8-10,25H,6-7,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHDGPIEGBJQQFRT-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.71
Rot. Bonds8

About 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide

2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide (PubChem CID 139782433) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide
PubChem CID139782433
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide
SMILESCNCCNc1c(COC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(F)cc12
InChIInChI=1S/C21H21Cl2FN4O2/c1-25-6-7-26-19-12(11-30-2)10-27-20-14(19)8-13(24)9-17(20)28-21(29)18-15(22)4-3-5-16(18)23/h3-5,8-10,25H,6-7,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHDGPIEGBJQQFRT-UHFFFAOYSA-N
XLogP4.71
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.71
H-Bond Donors ≤ 53
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 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide (CID 139782433) is 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide is CNCCNc1c(COC)cnc2c(NC(=O)c3c(Cl)cccc3Cl)cc(F)cc12.
What is the InChIKey of 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide?
The InChIKey is HDGPIEGBJQQFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-25-6-7-26-19-12(11-30-2)10-27-20-14(19)8-13(24)9-17(20)28-21(29)18-15(22)4-3-5-16(18)23/h3-5,8-10,25H,6-7,11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide?
2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide has a molecular weight of 451.33 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[6-fluoro-3-(methoxymethyl)-4-[2-(methylamino)ethylamino]quinolin-8-yl]benzamide is sourced from PubChem (CID 139782433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).