N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C18H18BrF2NO3 — CID 46276223

IUPACN-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cc(F)cc2Br)C2(CCCCCC2)OC1=O
InChIInChI=1S/C18H18BrF2NO3/c1-10-14(18(25-17(10)24)6-4-2-3-5-7-18)16(23)22-15-12(19)8-11(20)9-13(15)21/h8-9H,2-7H2,1H3,(H,22,23)
InChIKeyFNIPHKARYJSZSN-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.63
Rot. Bonds2

About N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 46276223) has the molecular formula C18H18BrF2NO3 and a molecular weight of 414.25 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID46276223
Molecular FormulaC18H18BrF2NO3
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cc(F)cc2Br)C2(CCCCCC2)OC1=O
InChIInChI=1S/C18H18BrF2NO3/c1-10-14(18(25-17(10)24)6-4-2-3-5-7-18)16(23)22-15-12(19)8-11(20)9-13(15)21/h8-9H,2-7H2,1H3,(H,22,23)
InChIKeyFNIPHKARYJSZSN-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
1-amino-N-(2-bromo-4,6-difluorophenyl)cyclohexane-1-carboxamide
CID 43168327
methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
CID 20861398
methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
CID 20861452
3-bromo-N-(2-bromo-4,6-difluorophenyl)-4-methylbenzamide
CID 81471642
N-(2-bromo-4,6-difluorophenyl)furan-2-carboxamide
CID 1244098
N-(2-bromo-4,6-difluorophenyl)-2-hydroxy-3-methylbenzamide
CID 43244596
N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789878
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
N-(2-bromo-4,6-difluorophenyl)-3-hydroxybenzamide
CID 43132174
3-amino-N-(2-bromo-4,6-difluorophenyl)-5-fluoro-4-methylbenzamide
CID 60862529
4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 3070533

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 46276223) is N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CC1=C(C(=O)Nc2c(F)cc(F)cc2Br)C2(CCCCCC2)OC1=O.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is FNIPHKARYJSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NO3/c1-10-14(18(25-17(10)24)6-4-2-3-5-7-18)16(23)22-15-12(19)8-11(20)9-13(15)21/h8-9H,2-7H2,1H3,(H,22,23).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 414.25 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 46276223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).