(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C21H17F3N2O4 — CID 24999023

IUPAC(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)13-3-5-15-12(2-1-7-29-18(15)9-13)8-19(27)25-14-4-6-17-16(10-14)26-20(28)11-30-17/h3-6,8-10H,1-2,7,11H2,(H,25,27)(H,26,28)/b12-8+
InChIKeyVGUXMXZWJDOLIQ-XYOKQWHBSA-N
MW418.37 g/mol
LogP4.23
Rot. Bonds2

About (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 24999023) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID24999023
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)13-3-5-15-12(2-1-7-29-18(15)9-13)8-19(27)25-14-4-6-17-16(10-14)26-20(28)11-30-17/h3-6,8-10H,1-2,7,11H2,(H,25,27)(H,26,28)/b12-8+
InChIKeyVGUXMXZWJDOLIQ-XYOKQWHBSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 24999023) is (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is VGUXMXZWJDOLIQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)13-3-5-15-12(2-1-7-29-18(15)9-13)8-19(27)25-14-4-6-17-16(10-14)26-20(28)11-30-17/h3-6,8-10H,1-2,7,11H2,(H,25,27)(H,26,28)/b12-8+.
What are the key properties of (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 418.37 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 24999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).