2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide

C31H26F3N5O3 — CID 69224800

IUPAC2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)/C(=C/c2[nH]nc3ccccc23)C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3N5O3/c1-20(2)39(23-14-12-21(13-15-23)31(32,33)34)28(40)19-37-16-17-38(22-8-4-3-5-9-22)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-18,20H,19H2,1-2H3,(H,35,36)/b25-18+
InChIKeyDQACEMVCZPQLHZ-XIEYBQDHSA-N
MW573.58 g/mol
LogP5.75
Rot. Bonds6

About 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 69224800) has the molecular formula C31H26F3N5O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID69224800
Molecular FormulaC31H26F3N5O3
Molecular Weight573.58 g/mol
Exact Mass573.20
IUPAC Name2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)/C(=C/c2[nH]nc3ccccc23)C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3N5O3/c1-20(2)39(23-14-12-21(13-15-23)31(32,33)34)28(40)19-37-16-17-38(22-8-4-3-5-9-22)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-18,20H,19H2,1-2H3,(H,35,36)/b25-18+
InChIKeyDQACEMVCZPQLHZ-XIEYBQDHSA-N
XLogP5.75
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 11592389
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 11635265
2-[6-[(6-fluoro-2H-indazol-1-ium-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 143150315
N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
CID 3593679
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995397
2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 51535172
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 2083757
N-phenyl-N-propan-2-yl-2-quinazolin-4-ylsulfanylacetamide
CID 2371257
N-phenyl-N-propan-2-yl-2-pyrazol-1-ylacetamide
CID 60549343
2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 10114275
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 135935998
N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 58957922

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 69224800) is 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)/C(=C/c2[nH]nc3ccccc23)C1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DQACEMVCZPQLHZ-XIEYBQDHSA-N. The full InChI is InChI=1S/C31H26F3N5O3/c1-20(2)39(23-14-12-21(13-15-23)31(32,33)34)28(40)19-37-16-17-38(22-8-4-3-5-9-22)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-18,20H,19H2,1-2H3,(H,35,36)/b25-18+.
What are the key properties of 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 573.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-6-(2H-indazol-3-ylmethylidene)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 69224800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).