(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione

C16H14F3N3O3 — CID 139191171

IUPAC(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@](O)(C(F)(F)F)c1cccc3c1N2CC3
InChIInChI=1S/C16H14F3N3O3/c1-20-12-10(13(23)21(2)14(20)24)15(25,16(17,18)19)9-5-3-4-8-6-7-22(12)11(8)9/h3-5,25H,6-7H2,1-2H3/t15-/m0/s1
InChIKeySFAKAUJQGKPXLR-HNNXBMFYSA-N
MW353.30 g/mol
LogP0.89
Rot. Bonds

About (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione

(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione (PubChem CID 139191171) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione.

Molecular Properties

Compound Name(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione
PubChem CID139191171
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@](O)(C(F)(F)F)c1cccc3c1N2CC3
InChIInChI=1S/C16H14F3N3O3/c1-20-12-10(13(23)21(2)14(20)24)15(25,16(17,18)19)9-5-3-4-8-6-7-22(12)11(8)9/h3-5,25H,6-7H2,1-2H3/t15-/m0/s1
InChIKeySFAKAUJQGKPXLR-HNNXBMFYSA-N
XLogP0.89
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione?
The IUPAC name of (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione (CID 139191171) is (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione.
What is the SMILES notation for (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione?
The canonical SMILES for (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione is Cn1c2c(c(=O)n(C)c1=O)[C@](O)(C(F)(F)F)c1cccc3c1N2CC3.
What is the InChIKey of (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione?
The InChIKey is SFAKAUJQGKPXLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-20-12-10(13(23)21(2)14(20)24)15(25,16(17,18)19)9-5-3-4-8-6-7-22(12)11(8)9/h3-5,25H,6-7H2,1-2H3/t15-/m0/s1.
What are the key properties of (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione?
(8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione has a molecular weight of 353.30 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),9,11,13(16)-tetraene-4,6-dione is sourced from PubChem (CID 139191171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).