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

C31H30FN5O4 — CID 11599302

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

N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 11599302) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 11599302
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
• SMILES: COC1(Cc2[nH]nc3ccccc23)C(=O)N(CC(=O)N(c2ccc(F)cc2)C(C)C)C=CN(c2ccccc2)C1=O
• InChI: InChI=1S/C31H30FN5O4/c1-21(2)37(24-15-13-22(32)14-16-24)28(38)20-35-17-18-36(23-9-5-4-6-10-23)30(40)31(41-3,29(35)39)19-27-25-11-7-8-12-26(25)33-34-27/h4-18,21H,19-20H2,1-3H3,(H,33,34)
• InChIKey: ULQVKSKMAPZMED-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (CID 11599302) is N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is COC1(Cc2[nH]nc3ccccc23)C(=O)N(CC(=O)N(c2ccc(F)cc2)C(C)C)C=CN(c2ccccc2)C1=O.

What is the InChIKey of N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is ULQVKSKMAPZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-21(2)37(24-15-13-22(32)14-16-24)28(38)20-35-17-18-36(23-9-5-4-6-10-23)30(40)31(41-3,29(35)39)19-27-25-11-7-8-12-26(25)33-34-27/h4-18,21H,19-20H2,1-3H3,(H,33,34).

What are the key properties of N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?

N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 555.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-6-methoxy-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 11599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).