1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C28H21FN4O4 — CID 507819

IUPAC1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4o3)ccc(F)c12
InChIInChI=1S/C28H21FN4O4/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)37-26)24-23(20)19(16-30-24)25(34)28(36)33-14-12-32(13-15-33)27(35)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2
InChIKeyLFIWFXWQPVSLIK-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.28
Rot. Bonds4

About 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 507819) has the molecular formula C28H21FN4O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID507819
Molecular FormulaC28H21FN4O4
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Name1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4o3)ccc(F)c12
InChIInChI=1S/C28H21FN4O4/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)37-26)24-23(20)19(16-30-24)25(34)28(36)33-14-12-32(13-15-33)27(35)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2
InChIKeyLFIWFXWQPVSLIK-UHFFFAOYSA-N
XLogP4.28
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 507819) is 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4o3)ccc(F)c12.
What is the InChIKey of 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is LFIWFXWQPVSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)37-26)24-23(20)19(16-30-24)25(34)28(36)33-14-12-32(13-15-33)27(35)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2.
What are the key properties of 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 496.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 507819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).