(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione

C16H15N3O2 — CID 98557314

IUPAC(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
SMILESC[C@@]12C[C@@H]3[C@H]4[C@H]([C@H]1[C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C16H15N3O2/c1-16-7-9-10-11(16)12(16)13(10)19-15(21)17(14(20)18(9)19)8-5-3-2-4-6-8/h2-6,9-13H,7H2,1H3/t9-,10-,11-,12-,13-,16+/m1/s1
InChIKeySBRHQWZMKIXRKU-AVGDNFBSSA-N
MW281.31 g/mol
LogP1.18
Rot. Bonds1

About (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione

(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione (PubChem CID 98557314) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione.

Molecular Properties

Compound Name(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
PubChem CID98557314
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
SMILESC[C@@]12C[C@@H]3[C@H]4[C@H]([C@H]1[C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C16H15N3O2/c1-16-7-9-10-11(16)12(16)13(10)19-15(21)17(14(20)18(9)19)8-5-3-2-4-6-8/h2-6,9-13H,7H2,1H3/t9-,10-,11-,12-,13-,16+/m1/s1
InChIKeySBRHQWZMKIXRKU-AVGDNFBSSA-N
XLogP1.18
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione with MolForge

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Related Compounds

(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
(1S,2S,3S,9S,10R,11S,12S,13S)-1-methyl-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079407
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 98163496
(1S,2S,8R,10S,11S,12S)-11,12-dimethyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557329
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1S,10S)-13-hydroxy-13-(4-methylphenyl)-6-phenyl-4,6,8-triazahexacyclo[7.5.0.02,14.03,11.04,8.010,12]tetradecane-5,7-dione
CID 166637036
(1S,2S,10S,11S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
CID 99954820
4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 611750
(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98557311
(1R,2R,3R,9R,10S,11R,12R,13S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 119079400
(1S,2S,3R,9R,10R,11R,12R,13R)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 124784716

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The IUPAC name of (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione (CID 98557314) is (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione.
What is the SMILES notation for (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The canonical SMILES for (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione is C[C@@]12C[C@@H]3[C@H]4[C@H]([C@H]1[C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n13.
What is the InChIKey of (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
The InChIKey is SBRHQWZMKIXRKU-AVGDNFBSSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-16-7-9-10-11(16)12(16)13(10)19-15(21)17(14(20)18(9)19)8-5-3-2-4-6-8/h2-6,9-13H,7H2,1H3/t9-,10-,11-,12-,13-,16+/m1/s1.
What are the key properties of (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione?
(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione has a molecular weight of 281.31 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione is sourced from PubChem (CID 98557314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).