5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one

C15H21N3O — CID 79293759

IUPAC5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one
SMILESCc1ccnc2c1NC(=O)CC1(CCCCC1)N2C
InChIInChI=1S/C15H21N3O/c1-11-6-9-16-14-13(11)17-12(19)10-15(18(14)2)7-4-3-5-8-15/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,19)
InChIKeyMBYNDBCYESHGNI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.87
Rot. Bonds

About 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one

5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one (PubChem CID 79293759) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one
PubChem CID79293759
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one
SMILESCc1ccnc2c1NC(=O)CC1(CCCCC1)N2C
InChIInChI=1S/C15H21N3O/c1-11-6-9-16-14-13(11)17-12(19)10-15(18(14)2)7-4-3-5-8-15/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,19)
InChIKeyMBYNDBCYESHGNI-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one?
The IUPAC name of 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one (CID 79293759) is 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one.
What is the SMILES notation for 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one?
The canonical SMILES for 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one is Cc1ccnc2c1NC(=O)CC1(CCCCC1)N2C.
What is the InChIKey of 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one?
The InChIKey is MBYNDBCYESHGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-6-9-16-14-13(11)17-12(19)10-15(18(14)2)7-4-3-5-8-15/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one?
5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one is sourced from PubChem (CID 79293759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).