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

C31H28F3N5O4 — CID 11592389

IUPAC2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H28F3N5O4/c1-20(2)39(22-12-14-23(15-13-22)43-31(32,33)34)28(40)19-37-16-17-38(21-8-4-3-5-9-21)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-17,20,25H,18-19H2,1-2H3,(H,35,36)
InChIKeyRKCGKGZDKXIAPI-UHFFFAOYSA-N
MW591.59 g/mol
LogP5.41
Rot. Bonds8

About 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

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 (PubChem CID 11592389) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID11592389
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC Name2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H28F3N5O4/c1-20(2)39(22-12-14-23(15-13-22)43-31(32,33)34)28(40)19-37-16-17-38(21-8-4-3-5-9-21)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-17,20,25H,18-19H2,1-2H3,(H,35,36)
InChIKeyRKCGKGZDKXIAPI-UHFFFAOYSA-N
XLogP5.41
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is RKCGKGZDKXIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-20(2)39(22-12-14-23(15-13-22)43-31(32,33)34)28(40)19-37-16-17-38(21-8-4-3-5-9-21)30(42)25(29(37)41)18-27-24-10-6-7-11-26(24)35-36-27/h3-17,20,25H,18-19H2,1-2H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 591.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11592389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).