(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane

C81H91F9N8O11 — CID 159027876

IUPAC(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane
SMILESC.C.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2cccc3c2OCCN3C)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/2C27H28F3N3O4.C25H27F3N2O3.2CH4/c2*1-26(2)15-17(20-6-4-18(27(28,29)30)13-23(20)37-26)12-24(34)31-19-5-3-16-11-22(25(35)32-21(16)14-19)33-7-9-36-10-8-33;1-4-24(5-2)15-16(18-10-9-17(25(26,27)28)14-21(18)33-24)13-22(31)29-19-7-6-8-20-23(19)32-12-11-30(20)3;;/h2*3-6,12-14,22H,7-11,15H2,1-2H3,(H,31,34)(H,32,35);6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,29,31);2*1H4/b2*17-12+;16-13+;;
InChIKeyJUMSUEGPNPNZRO-YUAHUAEVSA-N
MW1523.65 g/mol
LogP16.14
Rot. Bonds10

About (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane (PubChem CID 159027876) has the molecular formula C81H91F9N8O11 and a molecular weight of 1523.65 g/mol. Its IUPAC name is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane.

Molecular Properties

Compound Name(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane
PubChem CID159027876
Molecular FormulaC81H91F9N8O11
Molecular Weight1523.65 g/mol
Exact Mass1522.67
IUPAC Name(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane
SMILESC.C.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2cccc3c2OCCN3C)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/2C27H28F3N3O4.C25H27F3N2O3.2CH4/c2*1-26(2)15-17(20-6-4-18(27(28,29)30)13-23(20)37-26)12-24(34)31-19-5-3-16-11-22(25(35)32-21(16)14-19)33-7-9-36-10-8-33;1-4-24(5-2)15-16(18-10-9-17(25(26,27)28)14-21(18)33-24)13-22(31)29-19-7-6-8-20-23(19)32-12-11-30(20)3;;/h2*3-6,12-14,22H,7-11,15H2,1-2H3,(H,31,34)(H,32,35);6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,29,31);2*1H4/b2*17-12+;16-13+;;
InChIKeyJUMSUEGPNPNZRO-YUAHUAEVSA-N
XLogP16.14
TPSA210.60 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.65
LogP ≤ 516.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 164617861
(2Z)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,3-benzoxazin-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
CID 45100663
(2E)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150000
(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
CID 59150003
(2E)-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150004
(2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150264
(2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150276
(2E)-N-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150289
(2E)-N-[3-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150295
(2E)-N-[3-(4-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150298
(2E)-N-[3-[2-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150343
(2E)-N-(2-oxo-3-piperazin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 59150347

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane?
The IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane (CID 159027876) is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane.
What is the SMILES notation for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane?
The canonical SMILES for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane is C.C.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CC1(C)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(N2CCOCC2)C3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2cccc3c2OCCN3C)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane?
The InChIKey is JUMSUEGPNPNZRO-YUAHUAEVSA-N. The full InChI is InChI=1S/2C27H28F3N3O4.C25H27F3N2O3.2CH4/c2*1-26(2)15-17(20-6-4-18(27(28,29)30)13-23(20)37-26)12-24(34)31-19-5-3-16-11-22(25(35)32-21(16)14-19)33-7-9-36-10-8-33;1-4-24(5-2)15-16(18-10-9-17(25(26,27)28)14-21(18)33-24)13-22(31)29-19-7-6-8-20-23(19)32-12-11-30(20)3;;/h2*3-6,12-14,22H,7-11,15H2,1-2H3,(H,31,34)(H,32,35);6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,29,31);2*1H4/b2*17-12+;16-13+;;.
What are the key properties of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane?
(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane has a molecular weight of 1523.65 g/mol, XLogP of 16.14, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide;bis((2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide);methane is sourced from PubChem (CID 159027876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).