3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid

C29H25ClFN3O3 — CID 172633120

IUPAC3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(C2(n3c(=O)n(-c4ccc(N5CC6(CCC6)C5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C29H25ClFN3O3/c30-20-2-7-24-25(15-20)33(23-5-3-22(4-6-23)32-16-28(17-32)8-1-9-28)27(37)34(24)29(10-11-29)19-12-18(26(35)36)13-21(31)14-19/h2-7,12-15H,1,8-11,16-17H2,(H,35,36)
InChIKeyLFCLAYYTFAGQJX-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.81
Rot. Bonds5

About 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid

3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid (PubChem CID 172633120) has the molecular formula C29H25ClFN3O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid
PubChem CID172633120
Molecular FormulaC29H25ClFN3O3
Molecular Weight517.99 g/mol
Exact Mass517.16
IUPAC Name3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(C2(n3c(=O)n(-c4ccc(N5CC6(CCC6)C5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C29H25ClFN3O3/c30-20-2-7-24-25(15-20)33(23-5-3-22(4-6-23)32-16-28(17-32)8-1-9-28)27(37)34(24)29(10-11-29)19-12-18(26(35)36)13-21(31)14-19/h2-7,12-15H,1,8-11,16-17H2,(H,35,36)
InChIKeyLFCLAYYTFAGQJX-UHFFFAOYSA-N
XLogP5.81
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid 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

3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid
CID 172632961
3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid
CID 172632849
3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632793
3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632862
methyl 3-[1-[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoate
CID 172633176
methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
CID 172633180
5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
CID 79695464
3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid
CID 172633156
5-(2-azaspiro[3.5]nonan-2-yl)-2-chlorobenzoic acid
CID 79694936
4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid
CID 82810932
5-chloro-1,3-diphenylbenzimidazol-2-one
CID 3061785
3-[1-[6-chloro-2-oxo-1-[4-(pyrrolidine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-3-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632745

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid (CID 172633120) is 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(C2(n3c(=O)n(-c4ccc(N5CC6(CCC6)C5)cc4)c4cc(Cl)ccc43)CC2)c1.
What is the InChIKey of 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid?
The InChIKey is LFCLAYYTFAGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3/c30-20-2-7-24-25(15-20)33(23-5-3-22(4-6-23)32-16-28(17-32)8-1-9-28)27(37)34(24)29(10-11-29)19-12-18(26(35)36)13-21(31)14-19/h2-7,12-15H,1,8-11,16-17H2,(H,35,36).
What are the key properties of 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid?
3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid has a molecular weight of 517.99 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid is sourced from PubChem (CID 172633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).