(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C13H13F3N4O3 — CID 90683354

IUPAC(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(C(F)(F)F)cn4[C@@H]3C[C@]21O
InChIInChI=1S/C13H13F3N4O3/c1-19-11(22)18-9-8-7(3-12(9,19)23)20-4-5(13(14,15)16)2-6(20)10(21)17-8/h2,4,7-9,23H,3H2,1H3,(H,17,21)(H,18,22)/t7-,8-,9+,12+/m1/s1
InChIKeyGSSNBESWGLFCQW-XBWDGYHZSA-N
MW330.27 g/mol
LogP0.28
Rot. Bonds

About (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 90683354) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID90683354
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(C(F)(F)F)cn4[C@@H]3C[C@]21O
InChIInChI=1S/C13H13F3N4O3/c1-19-11(22)18-9-8-7(3-12(9,19)23)20-4-5(13(14,15)16)2-6(20)10(21)17-8/h2,4,7-9,23H,3H2,1H3,(H,17,21)(H,18,22)/t7-,8-,9+,12+/m1/s1
InChIKeyGSSNBESWGLFCQW-XBWDGYHZSA-N
XLogP0.28
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 90683354) is (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(C(F)(F)F)cn4[C@@H]3C[C@]21O.
What is the InChIKey of (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is GSSNBESWGLFCQW-XBWDGYHZSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-19-11(22)18-9-8-7(3-12(9,19)23)20-4-5(13(14,15)16)2-6(20)10(21)17-8/h2,4,7-9,23H,3H2,1H3,(H,17,21)(H,18,22)/t7-,8-,9+,12+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 330.27 g/mol, XLogP of 0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-14-hydroxy-13-methyl-4-(trifluoromethyl)-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 90683354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).