(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione

C17H14F3N5O3 — CID 67987039

IUPAC(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
SMILESCN1C(=O)CC(F)(F)c2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3
InChIInChI=1S/C17H14F3N5O3/c1-23-13(26)6-17(19,20)14-8-4-11-12(7-24-3-2-21-22-24)28-16(27)25(11)10(8)5-9(18)15(14)23/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyJUIDCEPOONOFMP-RYUDHWBXSA-N
MW393.33 g/mol
LogP1.83
Rot. Bonds2

About (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione

(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione (PubChem CID 67987039) has the molecular formula C17H14F3N5O3 and a molecular weight of 393.33 g/mol. Its IUPAC name is (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione.

Molecular Properties

Compound Name(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
PubChem CID67987039
Molecular FormulaC17H14F3N5O3
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Name(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
SMILESCN1C(=O)CC(F)(F)c2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3
InChIInChI=1S/C17H14F3N5O3/c1-23-13(26)6-17(19,20)14-8-4-11-12(7-24-3-2-21-22-24)28-16(27)25(11)10(8)5-9(18)15(14)23/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyJUIDCEPOONOFMP-RYUDHWBXSA-N
XLogP1.83
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The IUPAC name of (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione (CID 67987039) is (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione.
What is the SMILES notation for (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The canonical SMILES for (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione is CN1C(=O)CC(F)(F)c2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3.
What is the InChIKey of (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The InChIKey is JUIDCEPOONOFMP-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H14F3N5O3/c1-23-13(26)6-17(19,20)14-8-4-11-12(7-24-3-2-21-22-24)28-16(27)25(11)10(8)5-9(18)15(14)23/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione has a molecular weight of 393.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione is sourced from PubChem (CID 67987039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).