(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C22H17F3N2O2 — CID 58255947

IUPAC(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)16-6-8-18-15(4-2-10-29-20(18)12-16)11-21(28)27-17-7-5-14-3-1-9-26-19(14)13-17/h1,3,5-9,11-13H,2,4,10H2,(H,27,28)/b15-11+
InChIKeyWSYIHWBWBLDWRP-RVDMUPIBSA-N
MW398.38 g/mol
LogP5.45
Rot. Bonds2

About (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 58255947) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID58255947
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)16-6-8-18-15(4-2-10-29-20(18)12-16)11-21(28)27-17-7-5-14-3-1-9-26-19(14)13-17/h1,3,5-9,11-13H,2,4,10H2,(H,27,28)/b15-11+
InChIKeyWSYIHWBWBLDWRP-RVDMUPIBSA-N
XLogP5.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 58255947) is (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2cccnc2c1.
What is the InChIKey of (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is WSYIHWBWBLDWRP-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)16-6-8-18-15(4-2-10-29-20(18)12-16)11-21(28)27-17-7-5-14-3-1-9-26-19(14)13-17/h1,3,5-9,11-13H,2,4,10H2,(H,27,28)/b15-11+.
What are the key properties of (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 398.38 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-quinolin-7-yl-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 58255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).