(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

C20H19NO4S — CID 162656784

IUPAC(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCS(=O)(=O)c1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO4S/c1-26(23,24)15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)25-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyDQNDROIMOJPZIQ-HOJAQTOUSA-N
MW369.44 g/mol
LogP2.56
Rot. Bonds2

About (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162656784) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162656784
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCS(=O)(=O)c1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO4S/c1-26(23,24)15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)25-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyDQNDROIMOJPZIQ-HOJAQTOUSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162656784) is (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is CS(=O)(=O)c1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1.
What is the InChIKey of (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is DQNDROIMOJPZIQ-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-26(23,24)15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)25-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 369.44 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-11-(4-methylsulfonylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162656784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).