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

C24H23F3N2O5 — CID 24999644

IUPAC(2E)-N-[4-(2-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCC(O)C(=O)N1CCOc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H23F3N2O5/c1-14(30)23(32)29-8-10-34-20-7-5-17(13-19(20)29)28-22(31)11-15-3-2-9-33-21-12-16(24(25,26)27)4-6-18(15)21/h4-7,11-14,30H,2-3,8-10H2,1H3,(H,28,31)/b15-11+
InChIKeySWSCIRHZKGUCSJ-RVDMUPIBSA-N
MW476.45 g/mol
LogP4.01
Rot. Bonds3

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

(2E)-N-[4-(2-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 24999644) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is (2E)-N-[4-(2-hydroxypropanoyl)-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-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID24999644
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name(2E)-N-[4-(2-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCC(O)C(=O)N1CCOc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C24H23F3N2O5/c1-14(30)23(32)29-8-10-34-20-7-5-17(13-19(20)29)28-22(31)11-15-3-2-9-33-21-12-16(24(25,26)27)4-6-18(15)21/h4-7,11-14,30H,2-3,8-10H2,1H3,(H,28,31)/b15-11+
InChIKeySWSCIRHZKGUCSJ-RVDMUPIBSA-N
XLogP4.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.01
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-hydroxypropanoyl)-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-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 24999644) is (2E)-N-[4-(2-hydroxypropanoyl)-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-hydroxypropanoyl)-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-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CC(O)C(=O)N1CCOc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of (2E)-N-[4-(2-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is SWSCIRHZKGUCSJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-14(30)23(32)29-8-10-34-20-7-5-17(13-19(20)29)28-22(31)11-15-3-2-9-33-21-12-16(24(25,26)27)4-6-18(15)21/h4-7,11-14,30H,2-3,8-10H2,1H3,(H,28,31)/b15-11+.
What are the key properties of (2E)-N-[4-(2-hydroxypropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-[4-(2-hydroxypropanoyl)-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 476.45 g/mol, XLogP of 4.01, 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-hydroxypropanoyl)-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 24999644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).