3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one

C27H22ClFN6O — CID 72703345

IUPAC3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc2ncccc2c1
InChIInChI=1S/C27H22ClFN6O/c28-19-5-8-23-22(15-19)32-26(33(23)13-2-1-10-29)17-34-25-16-30-12-9-24(25)35(27(34)36)20-6-7-21-18(14-20)4-3-11-31-21/h3-9,11-12,14-16H,1-2,10,13,17H2
InChIKeyAGEALLNRTUPMFP-UHFFFAOYSA-N
MW500.97 g/mol
LogP5.54
Rot. Bonds7

About 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one (PubChem CID 72703345) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
PubChem CID72703345
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc2ncccc2c1
InChIInChI=1S/C27H22ClFN6O/c28-19-5-8-23-22(15-19)32-26(33(23)13-2-1-10-29)17-34-25-16-30-12-9-24(25)35(27(34)36)20-6-7-21-18(14-20)4-3-11-31-21/h3-9,11-12,14-16H,1-2,10,13,17H2
InChIKeyAGEALLNRTUPMFP-UHFFFAOYSA-N
XLogP5.54
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one (CID 72703345) is 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1-c1ccc2ncccc2c1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one?
The InChIKey is AGEALLNRTUPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c28-19-5-8-23-22(15-19)32-26(33(23)13-2-1-10-29)17-34-25-16-30-12-9-24(25)35(27(34)36)20-6-7-21-18(14-20)4-3-11-31-21/h3-9,11-12,14-16H,1-2,10,13,17H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one has a molecular weight of 500.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72703345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).