2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide

C35H30F3N5O3 — CID 10699165

IUPAC2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H30F3N5O3/c1-22(2)42(25-18-16-23(17-19-25)35(36,37)38)32(44)21-41-30-14-8-9-15-31(30)43(24-10-4-3-5-11-24)34(46)27(33(41)45)20-29-26-12-6-7-13-28(26)39-40-29/h3-19,22,27H,20-21H2,1-2H3,(H,39,40)
InChIKeyUUNNSNYSEQPCKO-UHFFFAOYSA-N
MW625.65 g/mol
LogP6.89
Rot. Bonds7

About 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 10699165) has the molecular formula C35H30F3N5O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID10699165
Molecular FormulaC35H30F3N5O3
Molecular Weight625.65 g/mol
Exact Mass625.23
IUPAC Name2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H30F3N5O3/c1-22(2)42(25-18-16-23(17-19-25)35(36,37)38)32(44)21-41-30-14-8-9-15-31(30)43(24-10-4-3-5-11-24)34(46)27(33(41)45)20-29-26-12-6-7-13-28(26)39-40-29/h3-19,22,27H,20-21H2,1-2H3,(H,39,40)
InChIKeyUUNNSNYSEQPCKO-UHFFFAOYSA-N
XLogP6.89
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-Fluoro-phenyl)-2-[3-(1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-acetamide
CID 10555164
CCK-A Agonist 44
CID 10626596
CCK-A Agonist 45
CID 10674604
2-[3-(1H-Indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-N-phenyl-acetamide
CID 10698051
N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
CID 11512024
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 11627577
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 11635051
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
6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 11685018
6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 11692334
2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 10721792
(6S)-6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 46228689

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 10699165) is 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide is CC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UUNNSNYSEQPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O3/c1-22(2)42(25-18-16-23(17-19-25)35(36,37)38)32(44)21-41-30-14-8-9-15-31(30)43(24-10-4-3-5-11-24)34(46)27(33(41)45)20-29-26-12-6-7-13-28(26)39-40-29/h3-19,22,27H,20-21H2,1-2H3,(H,39,40).
What are the key properties of 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 625.65 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10699165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).