(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane

C22H18BrF2N3 — CID 78358309

IUPAC(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane
SMILESFC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@@H]4CC5(CC5)CN4)[nH]3)cc21
InChIInChI=1S/C22H18BrF2N3/c23-13-2-4-15-14-3-1-12(7-16(14)22(24,25)17(15)8-13)19-10-26-20(28-19)18-9-21(5-6-21)11-27-18/h1-4,7-8,10,18,27H,5-6,9,11H2,(H,26,28)/t18-/m0/s1
InChIKeyIEKXLKXVEKNCFJ-SFHVURJKSA-N
MW442.31 g/mol
LogP5.77
Rot. Bonds2

About (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane

(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane (PubChem CID 78358309) has the molecular formula C22H18BrF2N3 and a molecular weight of 442.31 g/mol. Its IUPAC name is (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane
PubChem CID78358309
Molecular FormulaC22H18BrF2N3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane
SMILESFC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@@H]4CC5(CC5)CN4)[nH]3)cc21
InChIInChI=1S/C22H18BrF2N3/c23-13-2-4-15-14-3-1-12(7-16(14)22(24,25)17(15)8-13)19-10-26-20(28-19)18-9-21(5-6-21)11-27-18/h1-4,7-8,10,18,27H,5-6,9,11H2,(H,26,28)/t18-/m0/s1
InChIKeyIEKXLKXVEKNCFJ-SFHVURJKSA-N
XLogP5.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane?
The IUPAC name of (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane (CID 78358309) is (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane is FC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@@H]4CC5(CC5)CN4)[nH]3)cc21.
What is the InChIKey of (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane?
The InChIKey is IEKXLKXVEKNCFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18BrF2N3/c23-13-2-4-15-14-3-1-12(7-16(14)22(24,25)17(15)8-13)19-10-26-20(28-19)18-9-21(5-6-21)11-27-18/h1-4,7-8,10,18,27H,5-6,9,11H2,(H,26,28)/t18-/m0/s1.
What are the key properties of (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane?
(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane has a molecular weight of 442.31 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 78358309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).