[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone

C26H18FN3O — CID 142246981

IUPAC[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone
SMILESO=C(C1=CC=C(c2nc3ncc(-c4ccccc4F)cc3[nH]2)CC=C1)c1ccccc1
InChIInChI=1S/C26H18FN3O/c27-22-12-5-4-11-21(22)20-15-23-26(28-16-20)30-25(29-23)19-10-6-9-18(13-14-19)24(31)17-7-2-1-3-8-17/h1-9,11-16H,10H2,(H,28,29,30)
InChIKeyZSKHYXRGXZPUAU-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.92
Rot. Bonds4

About [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone

[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone (PubChem CID 142246981) has the molecular formula C26H18FN3O and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone
PubChem CID142246981
Molecular FormulaC26H18FN3O
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Name[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone
SMILESO=C(C1=CC=C(c2nc3ncc(-c4ccccc4F)cc3[nH]2)CC=C1)c1ccccc1
InChIInChI=1S/C26H18FN3O/c27-22-12-5-4-11-21(22)20-15-23-26(28-16-20)30-25(29-23)19-10-6-9-18(13-14-19)24(31)17-7-2-1-3-8-17/h1-9,11-16H,10H2,(H,28,29,30)
InChIKeyZSKHYXRGXZPUAU-UHFFFAOYSA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone?
The IUPAC name of [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone (CID 142246981) is [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone?
The canonical SMILES for [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone is O=C(C1=CC=C(c2nc3ncc(-c4ccccc4F)cc3[nH]2)CC=C1)c1ccccc1.
What is the InChIKey of [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone?
The InChIKey is ZSKHYXRGXZPUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O/c27-22-12-5-4-11-21(22)20-15-23-26(28-16-20)30-25(29-23)19-10-6-9-18(13-14-19)24(31)17-7-2-1-3-8-17/h1-9,11-16H,10H2,(H,28,29,30).
What are the key properties of [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone?
[4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone has a molecular weight of 407.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclohepta-1,3,6-trien-1-yl]-phenylmethanone is sourced from PubChem (CID 142246981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).