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

C30H28FN5O3 — CID 11635051

IUPAC2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3cc(F)ccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H28FN5O3/c1-20(2)36(23-11-7-4-8-12-23)28(37)19-34-15-16-35(22-9-5-3-6-10-22)30(39)25(29(34)38)18-27-24-14-13-21(31)17-26(24)32-33-27/h3-17,20,25H,18-19H2,1-2H3,(H,32,33)
InChIKeyACAPSPDLUQSDKO-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.65
Rot. Bonds7

About 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

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 (PubChem CID 11635051) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID11635051
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3cc(F)ccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H28FN5O3/c1-20(2)36(23-11-7-4-8-12-23)28(37)19-34-15-16-35(22-9-5-3-6-10-22)30(39)25(29(34)38)18-27-24-14-13-21(31)17-26(24)32-33-27/h3-17,20,25H,18-19H2,1-2H3,(H,32,33)
InChIKeyACAPSPDLUQSDKO-UHFFFAOYSA-N
XLogP4.65
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3cc(F)ccc23)C1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ACAPSPDLUQSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-20(2)36(23-11-7-4-8-12-23)28(37)19-34-15-16-35(22-9-5-3-6-10-22)30(39)25(29(34)38)18-27-24-14-13-21(31)17-26(24)32-33-27/h3-17,20,25H,18-19H2,1-2H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 525.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11635051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).