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

C23H21F3N2O5 — CID 24999643

IUPAC(2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-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)N(C(=O)CO)CCO2
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)15-3-5-17-14(2-1-8-32-20(17)11-15)10-21(30)27-16-4-6-19-18(12-16)28(7-9-33-19)22(31)13-29/h3-6,10-12,29H,1-2,7-9,13H2,(H,27,30)/b14-10+
InChIKeyIQQPXVTTZRQEHV-GXDHUFHOSA-N
MW462.42 g/mol
LogP3.62
Rot. Bonds3

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

(2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 24999643) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID24999643
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name(2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-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)N(C(=O)CO)CCO2
InChIInChI=1S/C23H21F3N2O5/c24-23(25,26)15-3-5-17-14(2-1-8-32-20(17)11-15)10-21(30)27-16-4-6-19-18(12-16)28(7-9-33-19)22(31)13-29/h3-6,10-12,29H,1-2,7-9,13H2,(H,27,30)/b14-10+
InChIKeyIQQPXVTTZRQEHV-GXDHUFHOSA-N
XLogP3.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 24999643) is (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-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-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-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)N(C(=O)CO)CCO2.
What is the InChIKey of (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is IQQPXVTTZRQEHV-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c24-23(25,26)15-3-5-17-14(2-1-8-32-20(17)11-15)10-21(30)27-16-4-6-19-18(12-16)28(7-9-33-19)22(31)13-29/h3-6,10-12,29H,1-2,7-9,13H2,(H,27,30)/b14-10+.
What are the key properties of (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 462.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 24999643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).