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

C34H30FN5O3 — CID 10555164

IUPACN-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C34H30FN5O3/c1-22(2)39(25-18-16-23(35)17-19-25)32(41)21-38-30-14-8-9-15-31(30)40(24-10-4-3-5-11-24)34(43)27(33(38)42)20-29-26-12-6-7-13-28(26)36-37-29/h3-19,22,27H,20-21H2,1-2H3,(H,36,37)
InChIKeyLOXHZBJMXMSEOS-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.01
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 10555164) has the molecular formula C34H30FN5O3 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
PubChem CID10555164
Molecular FormulaC34H30FN5O3
Molecular Weight575.64 g/mol
Exact Mass575.23
IUPAC NameN-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C34H30FN5O3/c1-22(2)39(25-18-16-23(35)17-19-25)32(41)21-38-30-14-8-9-15-31(30)40(24-10-4-3-5-11-24)34(43)27(33(38)42)20-29-26-12-6-7-13-28(26)36-37-29/h3-19,22,27H,20-21H2,1-2H3,(H,36,37)
InChIKeyLOXHZBJMXMSEOS-UHFFFAOYSA-N
XLogP6.01
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.01
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

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
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-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide (CID 10555164) is N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is LOXHZBJMXMSEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O3/c1-22(2)39(25-18-16-23(35)17-19-25)32(41)21-38-30-14-8-9-15-31(30)40(24-10-4-3-5-11-24)34(43)27(33(38)42)20-29-26-12-6-7-13-28(26)36-37-29/h3-19,22,27H,20-21H2,1-2H3,(H,36,37).
What are the key properties of N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide?
N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 575.64 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10555164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).