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

C16H22N2O — CID 115554293

IUPAC6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
SMILESCc1cccc2c1NCC1(CCCCCC1)C(=O)N2
InChIInChI=1S/C16H22N2O/c1-12-7-6-8-13-14(12)17-11-16(15(19)18-13)9-4-2-3-5-10-16/h6-8,17H,2-5,9-11H2,1H3,(H,18,19)
InChIKeyDFVIWRCQMZDNDJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.70
Rot. Bonds

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

6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one (PubChem CID 115554293) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one.

Molecular Properties

Compound Name6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
PubChem CID115554293
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
SMILESCc1cccc2c1NCC1(CCCCCC1)C(=O)N2
InChIInChI=1S/C16H22N2O/c1-12-7-6-8-13-14(12)17-11-16(15(19)18-13)9-4-2-3-5-10-16/h6-8,17H,2-5,9-11H2,1H3,(H,18,19)
InChIKeyDFVIWRCQMZDNDJ-UHFFFAOYSA-N
XLogP3.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.70
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'-cycloheptane]-2-one?
The IUPAC name of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one (CID 115554293) is 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one.
What is the SMILES notation for 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one?
The canonical SMILES for 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one is Cc1cccc2c1NCC1(CCCCCC1)C(=O)N2.
What is the InChIKey of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one?
The InChIKey is DFVIWRCQMZDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-7-6-8-13-14(12)17-11-16(15(19)18-13)9-4-2-3-5-10-16/h6-8,17H,2-5,9-11H2,1H3,(H,18,19).
What are the key properties of 6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one?
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.70, 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'-cycloheptane]-2-one is sourced from PubChem (CID 115554293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).