(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

C17H15N3O2 — CID 119079407

IUPAC(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
SMILESC[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@@H]5[C@@H]42
InChIInChI=1S/C17H15N3O2/c1-17-11-9-8-10(11)14(17)20-16(22)18(7-5-3-2-4-6-7)15(21)19(20)13(8)12(9)17/h2-6,8-14H,1H3/t8-,9+,10-,11-,12+,13-,14-,17-/m0/s1
InChIKeyAOQAVNNTXFWYRQ-AQONDNKPSA-N
MW293.33 g/mol
LogP1.04
Rot. Bonds1

About (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

(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 (PubChem CID 119079407) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID119079407
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(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
SMILESC[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@@H]5[C@@H]42
InChIInChI=1S/C17H15N3O2/c1-17-11-9-8-10(11)14(17)20-16(22)18(7-5-3-2-4-6-7)15(21)19(20)13(8)12(9)17/h2-6,8-14H,1H3/t8-,9+,10-,11-,12+,13-,14-,17-/m0/s1
InChIKeyAOQAVNNTXFWYRQ-AQONDNKPSA-N
XLogP1.04
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,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
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
CID 90482165
(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
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079463
(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
CID 124788663
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]3[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@@H]5[C@@H]42.
What is the InChIKey of (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?
The InChIKey is AOQAVNNTXFWYRQ-AQONDNKPSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-17-11-9-8-10(11)14(17)20-16(22)18(7-5-3-2-4-6-7)15(21)19(20)13(8)12(9)17/h2-6,8-14H,1H3/t8-,9+,10-,11-,12+,13-,14-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 293.33 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 119079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).