5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole

C27H30FN5O — CID 44580339

IUPAC5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C27H30FN5O/c1-31-14-4-15-32(18-17-31)16-5-19-34-23-10-8-22(9-11-23)33-26-12-7-21(28)20-25(26)30-27(33)24-6-2-3-13-29-24/h2-3,6-13,20H,4-5,14-19H2,1H3
InChIKeyBFUXPMGBMKKASW-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.63
Rot. Bonds7

About 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole

5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (PubChem CID 44580339) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
PubChem CID44580339
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C27H30FN5O/c1-31-14-4-15-32(18-17-31)16-5-19-34-23-10-8-22(9-11-23)33-26-12-7-21(28)20-25(26)30-27(33)24-6-2-3-13-29-24/h2-3,6-13,20H,4-5,14-19H2,1H3
InChIKeyBFUXPMGBMKKASW-UHFFFAOYSA-N
XLogP4.63
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
5-ethoxy-1-phenyl-1H-1,3-benzodiazole
CID 5328497
1-phenyl-5-propoxy-1H-1,3-benzodiazole
CID 5328498
1-phenyl-5-(prop-2-en-1-yloxy)-1H-1,3-benzodiazole
CID 5328501
dimethyl({3-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]propyl})amine
CID 5328507
dimethyl({4-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]butyl})amine
CID 5328508
5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341234

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (CID 44580339) is 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is CN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1.
What is the InChIKey of 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The InChIKey is BFUXPMGBMKKASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-31-14-4-15-32(18-17-31)16-5-19-34-23-10-8-22(9-11-23)33-26-12-7-21(28)20-25(26)30-27(33)24-6-2-3-13-29-24/h2-3,6-13,20H,4-5,14-19H2,1H3.
What are the key properties of 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole has a molecular weight of 459.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 44580339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).