2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide

C30H29N5O3 — CID 11627577

IUPAC2-[6-(2H-indazol-3-ylmethyl)-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]nc3ccccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H29N5O3/c1-21(2)35(23-13-7-4-8-14-23)28(36)20-33-17-18-34(22-11-5-3-6-12-22)30(38)25(29(33)37)19-27-24-15-9-10-16-26(24)31-32-27/h3-18,21,25H,19-20H2,1-2H3,(H,31,32)
InChIKeyBVRSDJIBEHHQHM-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.51
Rot. Bonds7

About 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 11627577) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID11627577
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name2-[6-(2H-indazol-3-ylmethyl)-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]nc3ccccc23)C1=O)c1ccccc1
InChIInChI=1S/C30H29N5O3/c1-21(2)35(23-13-7-4-8-14-23)28(36)20-33-17-18-34(22-11-5-3-6-12-22)30(38)25(29(33)37)19-27-24-15-9-10-16-26(24)31-32-27/h3-18,21,25H,19-20H2,1-2H3,(H,31,32)
InChIKeyBVRSDJIBEHHQHM-UHFFFAOYSA-N
XLogP4.51
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.51
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-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 11627577) is 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-(2H-indazol-3-ylmethyl)-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]nc3ccccc23)C1=O)c1ccccc1.
What is the InChIKey of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is BVRSDJIBEHHQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-21(2)35(23-13-7-4-8-14-23)28(36)20-33-17-18-34(22-11-5-3-6-12-22)30(38)25(29(33)37)19-27-24-15-9-10-16-26(24)31-32-27/h3-18,21,25H,19-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 507.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 11627577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).