[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate

C20H21N3O6S — CID 170666515

IUPAC[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C(OS(C)(=O)=O)C=C[C@H]1N(C)C2=O
InChIInChI=1S/C20H21N3O6S/c1-21-16-10-9-15(29-30(3,26)27)17(13-7-5-4-6-8-13)23(16)22-12-11-14(24)19(28-2)18(22)20(21)25/h4-12,15-17H,1-3H3/t15?,16-,17+/m0/s1
InChIKeyIRPIFUDYKLNPES-LRUHZDSUSA-N
MW431.47 g/mol
LogP0.86
Rot. Bonds4

About [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate

[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate (PubChem CID 170666515) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate
PubChem CID170666515
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate
SMILESCOc1c2n(ccc1=O)N1[C@H](c3ccccc3)C(OS(C)(=O)=O)C=C[C@H]1N(C)C2=O
InChIInChI=1S/C20H21N3O6S/c1-21-16-10-9-15(29-30(3,26)27)17(13-7-5-4-6-8-13)23(16)22-12-11-14(24)19(28-2)18(22)20(21)25/h4-12,15-17H,1-3H3/t15?,16-,17+/m0/s1
InChIKeyIRPIFUDYKLNPES-LRUHZDSUSA-N
XLogP0.86
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate with MolForge

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Related Compounds

(3S,6S,7S)-6-azido-11-methoxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-triene-9,12-dione
CID 170666555
S-[(3S,6S,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-4,10,13-trien-6-yl] ethanethioate
CID 170666575
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
5-methoxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 162688956
(3R,4R,6E)-6-benzylidene-4-hydroxy-11-methoxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689057
4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689105
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688988
(3R,4S)-1-(benzenesulfonyl)-3-methoxy-4-phenylazetidin-2-one
CID 16757039
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
CID 166959932

Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate?
The IUPAC name of [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate (CID 170666515) is [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate.
What is the SMILES notation for [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate?
The canonical SMILES for [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate is COc1c2n(ccc1=O)N1[C@H](c3ccccc3)C(OS(C)(=O)=O)C=C[C@H]1N(C)C2=O.
What is the InChIKey of [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate?
The InChIKey is IRPIFUDYKLNPES-LRUHZDSUSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-21-16-10-9-15(29-30(3,26)27)17(13-7-5-4-6-8-13)23(16)22-12-11-14(24)19(28-2)18(22)20(21)25/h4-12,15-17H,1-3H3/t15?,16-,17+/m0/s1.
What are the key properties of [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate?
[(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate has a molecular weight of 431.47 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S)-11-methoxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-5,10,13-trien-4-yl] methanesulfonate is sourced from PubChem (CID 170666515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).