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

C22H21F3N2O2 — CID 67038962

IUPACN-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C22H21F3N2O2/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/h5-8,11-13,26H,1-4,9-10H2,(H,27,28)
InChIKeyNIERNMWZBGAHTA-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.26
Rot. Bonds2

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

N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67038962) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID67038962
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C22H21F3N2O2/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/h5-8,11-13,26H,1-4,9-10H2,(H,27,28)
InChIKeyNIERNMWZBGAHTA-UHFFFAOYSA-N
XLogP5.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.26
H-Bond Donors ≤ 52
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 N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67038962) is N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NCCC2.
What is the InChIKey of N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is NIERNMWZBGAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/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/h5-8,11-13,26H,1-4,9-10H2,(H,27,28).
What are the key properties of N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 402.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67038962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).