3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C19H17FN4O2 — CID 90695759

IUPAC3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1CN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2F)CCN1
InChIInChI=1S/C19H17FN4O2/c20-15-9-12(5-6-17(15)24-8-7-21-18(25)11-24)22-10-14-13-3-1-2-4-16(13)23-19(14)26/h1-6,9-10,14H,7-8,11H2,(H,21,25)(H,23,26)/b22-10+
InChIKeyRFOGNFQBYGGYLY-LSHDLFTRSA-N
MW352.37 g/mol
LogP2.20
Rot. Bonds3

About 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90695759) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90695759
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1CN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2F)CCN1
InChIInChI=1S/C19H17FN4O2/c20-15-9-12(5-6-17(15)24-8-7-21-18(25)11-24)22-10-14-13-3-1-2-4-16(13)23-19(14)26/h1-6,9-10,14H,7-8,11H2,(H,21,25)(H,23,26)/b22-10+
InChIKeyRFOGNFQBYGGYLY-LSHDLFTRSA-N
XLogP2.20
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90695759) is 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1CN(c2ccc(/N=C/C3C(=O)Nc4ccccc43)cc2F)CCN1.
What is the InChIKey of 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is RFOGNFQBYGGYLY-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-15-9-12(5-6-17(15)24-8-7-21-18(25)11-24)22-10-14-13-3-1-2-4-16(13)23-19(14)26/h1-6,9-10,14H,7-8,11H2,(H,21,25)(H,23,26)/b22-10+.
What are the key properties of 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 352.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90695759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).