4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H27F6N7O3 — CID 172675632

IUPAC4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,19,30H,2-7,11-12H2,1H3,(H,34,38)/b33-17+/t13-,15?,19?/m0/s1
InChIKeyUVGSGQONEOCHKP-OUPTURIRSA-N
MW563.50 g/mol
LogP2.46
Rot. Bonds6

About 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 172675632) has the molecular formula C23H27F6N7O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID172675632
Molecular FormulaC23H27F6N7O3
Molecular Weight563.50 g/mol
Exact Mass563.21
IUPAC Name4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,19,30H,2-7,11-12H2,1H3,(H,34,38)/b33-17+/t13-,15?,19?/m0/s1
InChIKeyUVGSGQONEOCHKP-OUPTURIRSA-N
XLogP2.46
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 172675632) is 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NCCC2C1)/N=C1\C=NNC(=O)C1C(F)(F)F.
What is the InChIKey of 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UVGSGQONEOCHKP-OUPTURIRSA-N. The full InChI is InChI=1S/C23H27F6N7O3/c1-13(33-17-10-32-34-21(38)19(17)23(27,28)29)12-39-7-3-18(37)35-5-6-36-15(11-35)2-4-30-16-8-14(22(24,25)26)9-31-20(16)36/h8-10,13,15,19,30H,2-7,11-12H2,1H3,(H,34,38)/b33-17+/t13-,15?,19?/m0/s1.
What are the key properties of 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 563.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 172675632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).