(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C22H20F3N3O3 — CID 68706117

IUPAC(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCN1C(=O)NCc2c(NC(=O)/C=C3/CCCOc4cc(C(F)(F)F)ccc43)cccc21
InChIInChI=1S/C22H20F3N3O3/c1-28-18-6-2-5-17(16(18)12-26-21(28)30)27-20(29)10-13-4-3-9-31-19-11-14(22(23,24)25)7-8-15(13)19/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,26,30)(H,27,29)/b13-10-
InChIKeyKODFQRXZRBIKIG-RAXLEYEMSA-N
MW431.41 g/mol
LogP4.56
Rot. Bonds2

About (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 68706117) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID68706117
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCN1C(=O)NCc2c(NC(=O)/C=C3/CCCOc4cc(C(F)(F)F)ccc43)cccc21
InChIInChI=1S/C22H20F3N3O3/c1-28-18-6-2-5-17(16(18)12-26-21(28)30)27-20(29)10-13-4-3-9-31-19-11-14(22(23,24)25)7-8-15(13)19/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,26,30)(H,27,29)/b13-10-
InChIKeyKODFQRXZRBIKIG-RAXLEYEMSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 68706117) is (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CN1C(=O)NCc2c(NC(=O)/C=C3/CCCOc4cc(C(F)(F)F)ccc43)cccc21.
What is the InChIKey of (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is KODFQRXZRBIKIG-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-28-18-6-2-5-17(16(18)12-26-21(28)30)27-20(29)10-13-4-3-9-31-19-11-14(22(23,24)25)7-8-15(13)19/h2,5-8,10-11H,3-4,9,12H2,1H3,(H,26,30)(H,27,29)/b13-10-.
What are the key properties of (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 431.41 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 68706117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).