tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate

C26H25F3N2O7 — CID 130297418

IUPACtert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
SMILESCOc1ccc2c3c1c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C26H25F3N2O7/c1-25(2,3)38-18(32)11-30-23(34)20-22(33)19-15(36-4)9-10-16-21(19)31(24(20)35)12-17(37-16)13-5-7-14(8-6-13)26(27,28)29/h5-10,17,33H,11-12H2,1-4H3,(H,30,34)
InChIKeyQOBLVLMGJRGSNN-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297418) has the molecular formula C26H25F3N2O7 and a molecular weight of 534.49 g/mol. Its IUPAC name is tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
PubChem CID130297418
Molecular FormulaC26H25F3N2O7
Molecular Weight534.49 g/mol
Exact Mass534.16
IUPAC Nametert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate
SMILESCOc1ccc2c3c1c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C26H25F3N2O7/c1-25(2,3)38-18(32)11-30-23(34)20-22(33)19-15(36-4)9-10-16-21(19)31(24(20)35)12-17(37-16)13-5-7-14(8-6-13)26(27,28)29/h5-10,17,33H,11-12H2,1-4H3,(H,30,34)
InChIKeyQOBLVLMGJRGSNN-UHFFFAOYSA-N
XLogP3.94
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate (CID 130297418) is tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate is COc1ccc2c3c1c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is QOBLVLMGJRGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O7/c1-25(2,3)38-18(32)11-30-23(34)20-22(33)19-15(36-4)9-10-16-21(19)31(24(20)35)12-17(37-16)13-5-7-14(8-6-13)26(27,28)29/h5-10,17,33H,11-12H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 534.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[10-hydroxy-8-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).