2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one

C18H16N2O4S — CID 155762159

IUPAC2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
SMILESCS(=O)(=O)CCCOc1c2c(nc3ccccc13)-c1cccn1C2=O
InChIInChI=1S/C18H16N2O4S/c1-25(22,23)11-5-10-24-17-12-6-2-3-7-13(12)19-16-14-8-4-9-20(14)18(21)15(16)17/h2-4,6-9H,5,10-11H2,1H3
InChIKeyVJWCQQCGJJEJAJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.52
Rot. Bonds5

About 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one

2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one (PubChem CID 155762159) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one.

Molecular Properties

Compound Name2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
PubChem CID155762159
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
SMILESCS(=O)(=O)CCCOc1c2c(nc3ccccc13)-c1cccn1C2=O
InChIInChI=1S/C18H16N2O4S/c1-25(22,23)11-5-10-24-17-12-6-2-3-7-13(12)19-16-14-8-4-9-20(14)18(21)15(16)17/h2-4,6-9H,5,10-11H2,1H3
InChIKeyVJWCQQCGJJEJAJ-UHFFFAOYSA-N
XLogP2.52
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoroethoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762144
2-(2,2-dimethylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762043
2-(4-bromophenoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762294
2-[(4-fluorophenyl)methoxy]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762193
9-(3-ethoxypropoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(3-ethoxypropyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
CID 157225722
9-(2-propoxyethoxy)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one;2-(2-propoxyethyl)-2,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-9,16-dione
CID 158323097
4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile
CID 155762145
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine
CID 80812152
2-methyl-N-(3-methylsulfonylpropyl)quinolin-4-amine
CID 54904913
1-(2-methylsulfonylethoxy)naphthalene-2-carboxylic acid
CID 60693277
1-[2-methyl-2-(2-methylsulfonylethoxy)propyl]imidazo[4,5-c]quinolin-4-amine
CID 58917318

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one?
The IUPAC name of 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one (CID 155762159) is 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one.
What is the SMILES notation for 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one?
The canonical SMILES for 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one is CS(=O)(=O)CCCOc1c2c(nc3ccccc13)-c1cccn1C2=O.
What is the InChIKey of 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one?
The InChIKey is VJWCQQCGJJEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-25(22,23)11-5-10-24-17-12-6-2-3-7-13(12)19-16-14-8-4-9-20(14)18(21)15(16)17/h2-4,6-9H,5,10-11H2,1H3.
What are the key properties of 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one?
2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one has a molecular weight of 356.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one is sourced from PubChem (CID 155762159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).