ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate

C22H16F3N3O4 — CID 140806600

IUPACethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)OCC)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)N2
InChIInChI=1S/C22H16F3N3O4/c1-3-32-21(31)17-19(29)14-8-13(26-2)9-15-18(14)28(20(17)30)10-16(27-15)11-4-6-12(7-5-11)22(23,24)25/h4-9,16,27,29H,3,10H2,1H3
InChIKeyFCRNPAFGBHEERI-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.62
Rot. Bonds3

About ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate

ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate (PubChem CID 140806600) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
PubChem CID140806600
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Nameethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)OCC)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)N2
InChIInChI=1S/C22H16F3N3O4/c1-3-32-21(31)17-19(29)14-8-13(26-2)9-15-18(14)28(20(17)30)10-16(27-15)11-4-6-12(7-5-11)22(23,24)25/h4-9,16,27,29H,3,10H2,1H3
InChIKeyFCRNPAFGBHEERI-UHFFFAOYSA-N
XLogP4.62
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982167
tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982307
2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806581
2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806597
2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806579
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246794
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 118978301
2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246815
N-ethyl-7-fluoro-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 145052149
diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 71575871
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297303

Frequently Asked Questions

What is the IUPAC name of ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The IUPAC name of ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate (CID 140806600) is ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate is [C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)OCC)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)N2.
What is the InChIKey of ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
The InChIKey is FCRNPAFGBHEERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c1-3-32-21(31)17-19(29)14-8-13(26-2)9-15-18(14)28(20(17)30)10-16(27-15)11-4-6-12(7-5-11)22(23,24)25/h4-9,16,27,29H,3,10H2,1H3.
What are the key properties of ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate?
ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate has a molecular weight of 443.38 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-hydroxy-7-isocyano-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylate is sourced from PubChem (CID 140806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).