tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate

C28H30BrF2N3O2 — CID 162592787

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C28H30BrF2N3O2/c1-27(2,3)36-26(35)34-13-7-5-4-6-8-24(34)25-32-16-23(33-25)17-9-11-19-20-12-10-18(29)15-22(20)28(30,31)21(19)14-17/h9-12,14-16,24H,4-8,13H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyBZRVCWPJVSOLTF-DEOSSOPVSA-N
MW558.47 g/mol
LogP8.20
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate

tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate (PubChem CID 162592787) has the molecular formula C28H30BrF2N3O2 and a molecular weight of 558.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate
PubChem CID162592787
Molecular FormulaC28H30BrF2N3O2
Molecular Weight558.47 g/mol
Exact Mass557.15
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C28H30BrF2N3O2/c1-27(2,3)36-26(35)34-13-7-5-4-6-8-24(34)25-32-16-23(33-25)17-9-11-19-20-12-10-18(29)15-22(20)28(30,31)21(19)14-17/h9-12,14-16,24H,4-8,13H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyBZRVCWPJVSOLTF-DEOSSOPVSA-N
XLogP8.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate 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

tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
5-(7-bromo-9,9-difluorofluoren-2-yl)-2-(1-methylpyrrolidin-2-yl)-1H-imidazole
CID 91157040
tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67422737
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate (CID 162592787) is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate?
The InChIKey is BZRVCWPJVSOLTF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30BrF2N3O2/c1-27(2,3)36-26(35)34-13-7-5-4-6-8-24(34)25-32-16-23(33-25)17-9-11-19-20-12-10-18(29)15-22(20)28(30,31)21(19)14-17/h9-12,14-16,24H,4-8,13H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate?
tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate has a molecular weight of 558.47 g/mol, XLogP of 8.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate is sourced from PubChem (CID 162592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).