N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide

C23H19ClFN3O4 — CID 71048747

IUPACN-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc2nc(-c3c(F)cccc3Cl)c(NC(=O)C3=CC=C4OCCOC4C3)n12
InChIInChI=1S/C23H19ClFN3O4/c1-30-19-7-3-6-18-26-21(20-14(24)4-2-5-15(20)25)22(28(18)19)27-23(29)13-8-9-16-17(12-13)32-11-10-31-16/h2-9,17H,10-12H2,1H3,(H,27,29)
InChIKeyXJHWDBXSOVEHRG-UHFFFAOYSA-N
MW455.87 g/mol
LogP4.37
Rot. Bonds4

About N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide (PubChem CID 71048747) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide
PubChem CID71048747
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc2nc(-c3c(F)cccc3Cl)c(NC(=O)C3=CC=C4OCCOC4C3)n12
InChIInChI=1S/C23H19ClFN3O4/c1-30-19-7-3-6-18-26-21(20-14(24)4-2-5-15(20)25)22(28(18)19)27-23(29)13-8-9-16-17(12-13)32-11-10-31-16/h2-9,17H,10-12H2,1H3,(H,27,29)
InChIKeyXJHWDBXSOVEHRG-UHFFFAOYSA-N
XLogP4.37
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide (CID 71048747) is N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide is COc1cccc2nc(-c3c(F)cccc3Cl)c(NC(=O)C3=CC=C4OCCOC4C3)n12.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XJHWDBXSOVEHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-30-19-7-3-6-18-26-21(20-14(24)4-2-5-15(20)25)22(28(18)19)27-23(29)13-8-9-16-17(12-13)32-11-10-31-16/h2-9,17H,10-12H2,1H3,(H,27,29).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 455.87 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-5-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3,4a,5-tetrahydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 71048747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).