6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one

C15H18N2O3S — CID 102894933

IUPAC6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
SMILESCS(=O)(=O)c1cccc2c1NC(=O)C1C3CCCC3CN21
InChIInChI=1S/C15H18N2O3S/c1-21(19,20)12-7-3-6-11-13(12)16-15(18)14-10-5-2-4-9(10)8-17(11)14/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,16,18)
InChIKeyFJIKQLKPJFQPRA-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.65
Rot. Bonds1

About 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one

6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one (PubChem CID 102894933) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
PubChem CID102894933
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
SMILESCS(=O)(=O)c1cccc2c1NC(=O)C1C3CCCC3CN21
InChIInChI=1S/C15H18N2O3S/c1-21(19,20)12-7-3-6-11-13(12)16-15(18)14-10-5-2-4-9(10)8-17(11)14/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,16,18)
InChIKeyFJIKQLKPJFQPRA-UHFFFAOYSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one with MolForge

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Related Compounds

6-methyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6-trien-9-one
CID 114041955
3-methyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6-trien-9-one
CID 102894958
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CID 82008003
2,3-dimethyl-6-methylsulfonyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 113416706
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CID 82007507
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CID 103198218
2-cyclobutyl-6-methylsulfonylaniline
CID 156805851
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-6-fluoroaniline
CID 115558804
6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 82007664
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CID 83052383

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The IUPAC name of 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one (CID 102894933) is 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one is CS(=O)(=O)c1cccc2c1NC(=O)C1C3CCCC3CN21.
What is the InChIKey of 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The InChIKey is FJIKQLKPJFQPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-21(19,20)12-7-3-6-11-13(12)16-15(18)14-10-5-2-4-9(10)8-17(11)14/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,16,18).
What are the key properties of 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one has a molecular weight of 306.39 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-1,8-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 102894933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).