spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one

C14H18N2O — CID 79291428

IUPACspiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
SMILESO=C1CC2(CCCCC2)Nc2ccccc2N1
InChIInChI=1S/C14H18N2O/c17-13-10-14(8-4-1-5-9-14)16-12-7-3-2-6-11(12)15-13/h2-3,6-7,16H,1,4-5,8-10H2,(H,15,17)
InChIKeyOAOHYYPBIFPTMC-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.14
Rot. Bonds

About spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one

spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one (PubChem CID 79291428) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one.

Molecular Properties

Compound Namespiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
PubChem CID79291428
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Namespiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
SMILESO=C1CC2(CCCCC2)Nc2ccccc2N1
InChIInChI=1S/C14H18N2O/c17-13-10-14(8-4-1-5-9-14)16-12-7-3-2-6-11(12)15-13/h2-3,6-7,16H,1,4-5,8-10H2,(H,15,17)
InChIKeyOAOHYYPBIFPTMC-UHFFFAOYSA-N
XLogP3.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The IUPAC name of spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one (CID 79291428) is spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one.
What is the SMILES notation for spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The canonical SMILES for spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one is O=C1CC2(CCCCC2)Nc2ccccc2N1.
What is the InChIKey of spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
The InChIKey is OAOHYYPBIFPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-13-10-14(8-4-1-5-9-14)16-12-7-3-2-6-11(12)15-13/h2-3,6-7,16H,1,4-5,8-10H2,(H,15,17).
What are the key properties of spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one?
spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one is sourced from PubChem (CID 79291428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).