1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C22H18BrFN4O3 — CID 163869017

IUPAC1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)C2(CC2)C1)c1c[nH]c2c(Br)ncc(F)c12
InChIInChI=1S/C22H18BrFN4O3/c23-19-17-16(15(24)11-26-19)14(10-25-17)18(29)21(31)27-8-9-28(22(12-27)6-7-22)20(30)13-4-2-1-3-5-13/h1-5,10-11,25H,6-9,12H2
InChIKeyPJDXKTSFWZHCTC-UHFFFAOYSA-N
MW485.31 g/mol
LogP3.16
Rot. Bonds3

About 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 163869017) has the molecular formula C22H18BrFN4O3 and a molecular weight of 485.31 g/mol. Its IUPAC name is 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID163869017
Molecular FormulaC22H18BrFN4O3
Molecular Weight485.31 g/mol
Exact Mass484.05
IUPAC Name1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)C2(CC2)C1)c1c[nH]c2c(Br)ncc(F)c12
InChIInChI=1S/C22H18BrFN4O3/c23-19-17-16(15(24)11-26-19)14(10-25-17)18(29)21(31)27-8-9-28(22(12-27)6-7-22)20(30)13-4-2-1-3-5-13/h1-5,10-11,25H,6-9,12H2
InChIKeyPJDXKTSFWZHCTC-UHFFFAOYSA-N
XLogP3.16
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958923
1-(4-benzoylpiperazin-1-yl)-2-(4,7-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506241
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958924

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 163869017) is 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)C2(CC2)C1)c1c[nH]c2c(Br)ncc(F)c12.
What is the InChIKey of 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is PJDXKTSFWZHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O3/c23-19-17-16(15(24)11-26-19)14(10-25-17)18(29)21(31)27-8-9-28(22(12-27)6-7-22)20(30)13-4-2-1-3-5-13/h1-5,10-11,25H,6-9,12H2.
What are the key properties of 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 485.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-4,7-diazaspiro[2.5]octan-7-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 163869017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).