1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C20H18ClFN4O3 — CID 89099745

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c(Cl)ncc(F)c21
InChIInChI=1S/C20H18ClFN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2
InChIKeyMWBKXMOWAHZIBN-UHFFFAOYSA-N
MW416.84 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 89099745) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID89099745
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c(Cl)ncc(F)c21
InChIInChI=1S/C20H18ClFN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2
InChIKeyMWBKXMOWAHZIBN-UHFFFAOYSA-N
XLogP1.94
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 89099745) is 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c(Cl)ncc(F)c21.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is MWBKXMOWAHZIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h1-5,11,13,23H,6-10H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 416.84 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 89099745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).