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

C15H20N2O — CID 115554290

IUPAC6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
SMILESCc1cccc2c1NCC1(CCCCC1)C(=O)N2
InChIInChI=1S/C15H20N2O/c1-11-6-5-7-12-13(11)16-10-15(14(18)17-12)8-3-2-4-9-15/h5-7,16H,2-4,8-10H2,1H3,(H,17,18)
InChIKeyLHRQAKKJYHEZPL-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.31
Rot. Bonds

About 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one

6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one (PubChem CID 115554290) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
PubChem CID115554290
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
SMILESCc1cccc2c1NCC1(CCCCC1)C(=O)N2
InChIInChI=1S/C15H20N2O/c1-11-6-5-7-12-13(11)16-10-15(14(18)17-12)8-3-2-4-9-15/h5-7,16H,2-4,8-10H2,1H3,(H,17,18)
InChIKeyLHRQAKKJYHEZPL-UHFFFAOYSA-N
XLogP3.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The IUPAC name of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one (CID 115554290) is 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The canonical SMILES for 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one is Cc1cccc2c1NCC1(CCCCC1)C(=O)N2.
What is the InChIKey of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
The InChIKey is LHRQAKKJYHEZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-6-5-7-12-13(11)16-10-15(14(18)17-12)8-3-2-4-9-15/h5-7,16H,2-4,8-10H2,1H3,(H,17,18).
What are the key properties of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one?
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one has a molecular weight of 244.34 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 115554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).