2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one

C22H16ClFN6O2 — CID 59846467

IUPAC2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CC[C@@H](O)c2ccc(F)cc21
InChIInChI=1S/C22H16ClFN6O2/c23-11-1-4-15-18(7-11)29(10-26-15)21-25-9-16-20(28-21)30(22(32)27-16)17-5-6-19(31)13-3-2-12(24)8-14(13)17/h1-4,7-10,17,19,31H,5-6H2,(H,27,32)/t17?,19-/m1/s1
InChIKeySRBWGPPNEJBTNG-WHCXFUJUSA-N
MW450.86 g/mol
LogP3.67
Rot. Bonds2

About 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one (PubChem CID 59846467) has the molecular formula C22H16ClFN6O2 and a molecular weight of 450.86 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
PubChem CID59846467
Molecular FormulaC22H16ClFN6O2
Molecular Weight450.86 g/mol
Exact Mass450.10
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CC[C@@H](O)c2ccc(F)cc21
InChIInChI=1S/C22H16ClFN6O2/c23-11-1-4-15-18(7-11)29(10-26-15)21-25-9-16-20(28-21)30(22(32)27-16)17-5-6-19(31)13-3-2-12(24)8-14(13)17/h1-4,7-10,17,19,31H,5-6H2,(H,27,32)/t17?,19-/m1/s1
InChIKeySRBWGPPNEJBTNG-WHCXFUJUSA-N
XLogP3.67
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one 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

2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846348
2-(benzimidazol-1-yl)-9-[(1R,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 70798247
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
2-(benzimidazol-1-yl)-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-8-one
CID 141158633

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one (CID 59846467) is 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CC[C@@H](O)c2ccc(F)cc21.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
The InChIKey is SRBWGPPNEJBTNG-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H16ClFN6O2/c23-11-1-4-15-18(7-11)29(10-26-15)21-25-9-16-20(28-21)30(22(32)27-16)17-5-6-19(31)13-3-2-12(24)8-14(13)17/h1-4,7-10,17,19,31H,5-6H2,(H,27,32)/t17?,19-/m1/s1.
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one has a molecular weight of 450.86 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one is sourced from PubChem (CID 59846467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).