(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

C20H14F3N3O2 — CID 102345440

IUPAC(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
SMILESO=C1Nc2ncc(C#Cc3ccc(C(F)(F)F)cc3)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-5-12(6-8-14)3-4-13-10-15-17(24-11-13)25-18(27)16-2-1-9-26(16)19(15)28/h5-8,10-11,16H,1-2,9H2,(H,24,25,27)/t16-/m0/s1
InChIKeyJUBLBXBWNGSIDT-INIZCTEOSA-N
MW385.35 g/mol
LogP3.06
Rot. Bonds

About (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione (PubChem CID 102345440) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione.

Molecular Properties

Compound Name(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
PubChem CID102345440
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
SMILESO=C1Nc2ncc(C#Cc3ccc(C(F)(F)F)cc3)cc2C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-5-12(6-8-14)3-4-13-10-15-17(24-11-13)25-18(27)16-2-1-9-26(16)19(15)28/h5-8,10-11,16H,1-2,9H2,(H,24,25,27)/t16-/m0/s1
InChIKeyJUBLBXBWNGSIDT-INIZCTEOSA-N
XLogP3.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione with MolForge

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Related Compounds

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CID 102345449
(6aS)-2-(trifluoromethoxy)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561800
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26433456
3-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 165342590
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
9-bromo-3-[2-[4-(trifluoromethyl)phenoxy]acetyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133644
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3686367
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione
CID 54425790

Frequently Asked Questions

What is the IUPAC name of (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The IUPAC name of (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione (CID 102345440) is (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione.
What is the SMILES notation for (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The canonical SMILES for (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione is O=C1Nc2ncc(C#Cc3ccc(C(F)(F)F)cc3)cc2C(=O)N2CCC[C@@H]12.
What is the InChIKey of (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
The InChIKey is JUBLBXBWNGSIDT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-5-12(6-8-14)3-4-13-10-15-17(24-11-13)25-18(27)16-2-1-9-26(16)19(15)28/h5-8,10-11,16H,1-2,9H2,(H,24,25,27)/t16-/m0/s1.
What are the key properties of (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione?
(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione has a molecular weight of 385.35 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione is sourced from PubChem (CID 102345440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).