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Benzyl-[1-[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]carbamic acid

C35H33BrF2N4O3 — CID 130300791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl-[1-[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]carbamic acid
SMILESCC(C)C(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H33BrF2N4O3/c1-20(2)30(41(33(44)45)18-21-6-4-3-5-7-21)32(43)42-19-34(12-13-34)16-29(42)31-39-17-28(40-31)22-8-10-24-25-11-9-23(36)15-27(25)35(37,38)26(24)14-22/h3-11,14-15,17,20,29-30H,12-13,16,18-19H2,1-2H3,(H,39,40)(H,44,45)
InChIKeyIVBREMXAYVWQRH-UHFFFAOYSA-N
MW675.57 g/mol
LogP8.22
Rot. Bonds7

About Benzyl-[1-[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]carbamic acid

Benzyl-[1-[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]carbamic acid (PubChem CID 130300791) has the molecular formula C35H33BrF2N4O3 and a molecular weight of 675.57 g/mol. Its IUPAC name is benzyl-[1-[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]carbamic acid.

Molecular Properties

Compound NameBenzyl-[1-[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]carbamic acid
PubChem CID130300791
Molecular FormulaC35H33BrF2N4O3
Molecular Weight675.57 g/mol
Exact Mass674.17
IUPAC Namebenzyl-[1-[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]carbamic acid
SMILESCC(C)C(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H33BrF2N4O3/c1-20(2)30(41(33(44)45)18-21-6-4-3-5-7-21)32(43)42-19-34(12-13-34)16-29(42)31-39-17-28(40-31)22-8-10-24-25-11-9-23(36)15-27(25)35(37,38)26(24)14-22/h3-11,14-15,17,20,29-30H,12-13,16,18-19H2,1-2H3,(H,39,40)(H,44,45)
InChIKeyIVBREMXAYVWQRH-UHFFFAOYSA-N
XLogP8.22
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze Benzyl-[1-[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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of Benzyl-[1-[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]carbamic acid?
The IUPAC name of Benzyl-[1-[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]carbamic acid (CID 130300791) is benzyl-[1-[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]carbamic acid.
What is the SMILES notation for Benzyl-[1-[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]carbamic acid?
The canonical SMILES for Benzyl-[1-[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]carbamic acid is CC(C)C(C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of Benzyl-[1-[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]carbamic acid?
The InChIKey is IVBREMXAYVWQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrF2N4O3/c1-20(2)30(41(33(44)45)18-21-6-4-3-5-7-21)32(43)42-19-34(12-13-34)16-29(42)31-39-17-28(40-31)22-8-10-24-25-11-9-23(36)15-27(25)35(37,38)26(24)14-22/h3-11,14-15,17,20,29-30H,12-13,16,18-19H2,1-2H3,(H,39,40)(H,44,45).
What are the key properties of Benzyl-[1-[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]carbamic acid?
Benzyl-[1-[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]carbamic acid has a molecular weight of 675.57 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl-[1-[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]carbamic acid is sourced from PubChem (CID 130300791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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