N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide

C35H33N5O3 — CID 10674604

IUPACN-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
SMILESCC(C)(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C35H33N5O3/c1-35(2,3)40(25-16-8-5-9-17-25)32(41)23-38-30-20-12-13-21-31(30)39(24-14-6-4-7-15-24)34(43)27(33(38)42)22-29-26-18-10-11-19-28(26)36-37-29/h4-21,27H,22-23H2,1-3H3,(H,36,37)
InChIKeyQZFBYNPTVXYUII-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.26
Rot. Bonds6

About N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide

N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide (PubChem CID 10674604) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
PubChem CID10674604
Molecular FormulaC35H33N5O3
Molecular Weight571.68 g/mol
Exact Mass571.26
IUPAC NameN-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
SMILESCC(C)(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C35H33N5O3/c1-35(2,3)40(25-16-8-5-9-17-25)32(41)23-38-30-20-12-13-21-31(30)39(24-14-6-4-7-15-24)34(43)27(33(38)42)22-29-26-18-10-11-19-28(26)36-37-29/h4-21,27H,22-23H2,1-3H3,(H,36,37)
InChIKeyQZFBYNPTVXYUII-UHFFFAOYSA-N
XLogP6.26
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
CCK-A Agonist 39
CID 10699165
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 N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The IUPAC name of N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide (CID 10674604) is N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide is CC(C)(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The InChIKey is QZFBYNPTVXYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-35(2,3)40(25-16-8-5-9-17-25)32(41)23-38-30-20-12-13-21-31(30)39(24-14-6-4-7-15-24)34(43)27(33(38)42)22-29-26-18-10-11-19-28(26)36-37-29/h4-21,27H,22-23H2,1-3H3,(H,36,37).
What are the key properties of N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide has a molecular weight of 571.68 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 10674604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).