4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one

C17H25BrN2O — CID 143013082

IUPAC4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC1=CC=C(Br)C=CC1.CN1CCC2(CCNC2=O)CC1
InChIInChI=1S/C9H16N2O.C8H9Br/c1-11-6-3-9(4-7-11)2-5-10-8(9)12;1-7-3-2-4-8(9)6-5-7/h2-7H2,1H3,(H,10,12);2,4-6H,3H2,1H3
InChIKeyWZZVEVQRBIPGSJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.39
Rot. Bonds

About 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one

4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 143013082) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID143013082
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC1=CC=C(Br)C=CC1.CN1CCC2(CCNC2=O)CC1
InChIInChI=1S/C9H16N2O.C8H9Br/c1-11-6-3-9(4-7-11)2-5-10-8(9)12;1-7-3-2-4-8(9)6-5-7/h2-7H2,1H3,(H,10,12);2,4-6H,3H2,1H3
InChIKeyWZZVEVQRBIPGSJ-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one (CID 143013082) is 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one is CC1=CC=C(Br)C=CC1.CN1CCC2(CCNC2=O)CC1.
What is the InChIKey of 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is WZZVEVQRBIPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C8H9Br/c1-11-6-3-9(4-7-11)2-5-10-8(9)12;1-7-3-2-4-8(9)6-5-7/h2-7H2,1H3,(H,10,12);2,4-6H,3H2,1H3.
What are the key properties of 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one?
4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 143013082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).