1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one

C27H26BrF2N3O — CID 91099160

IUPAC1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C27H26BrF2N3O/c1-15(2)9-24(34)33-14-26(7-8-26)12-23(33)25-31-13-22(32-25)16-3-5-18-19-6-4-17(28)11-21(19)27(29,30)20(18)10-16/h3-6,10-11,13,15,23H,7-9,12,14H2,1-2H3,(H,31,32)
InChIKeyHAYORZDHUWORIF-UHFFFAOYSA-N
MW526.43 g/mol
LogP7.06
Rot. Bonds4

About 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one

1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one (PubChem CID 91099160) has the molecular formula C27H26BrF2N3O and a molecular weight of 526.43 g/mol. Its IUPAC name is 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one
PubChem CID91099160
Molecular FormulaC27H26BrF2N3O
Molecular Weight526.43 g/mol
Exact Mass525.12
IUPAC Name1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C27H26BrF2N3O/c1-15(2)9-24(34)33-14-26(7-8-26)12-23(33)25-31-13-22(32-25)16-3-5-18-19-6-4-17(28)11-21(19)27(29,30)20(18)10-16/h3-6,10-11,13,15,23H,7-9,12,14H2,1-2H3,(H,31,32)
InChIKeyHAYORZDHUWORIF-UHFFFAOYSA-N
XLogP7.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(S)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 91754563
tert-Butyl (6S)-6-[5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 59611150
Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester
CID 58545540
(S)-Benzyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 59610443
(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane
CID 78358309
N-[[4-[5-(3-bromophenyl)-1H-imidazol-2-yl]cyclohexyl]methyl]-2,2,2-trifluoroacetamide
CID 10288010
N-[[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]cyclohexyl]methyl]-2,2,2-trifluoroacetamide
CID 10310169
(S)-tert-butyl 2-(5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 58545571
(S)-tert-butyl 2-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 59610218
methyl N-[(2S)-1-[(6R)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610625
methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611356
methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611395

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one (CID 91099160) is 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one?
The InChIKey is HAYORZDHUWORIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF2N3O/c1-15(2)9-24(34)33-14-26(7-8-26)12-23(33)25-31-13-22(32-25)16-3-5-18-19-6-4-17(28)11-21(19)27(29,30)20(18)10-16/h3-6,10-11,13,15,23H,7-9,12,14H2,1-2H3,(H,31,32).
What are the key properties of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one?
1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one has a molecular weight of 526.43 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91099160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).