4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C20H18F2N4O2 — CID 90754341

IUPAC4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)CCN1
InChIInChI=1S/C20H18F2N4O2/c21-14-2-1-3-16-19(14)13(20(28)25-16)11-24-12-4-5-17(15(22)10-12)26-8-6-18(27)23-7-9-26/h1-5,10-11,13H,6-9H2,(H,23,27)(H,25,28)/b24-11+
InChIKeyQJPWKRIWIAICCO-BHGWPJFGSA-N
MW384.39 g/mol
LogP2.73
Rot. Bonds3

About 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90754341) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90754341
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)CCN1
InChIInChI=1S/C20H18F2N4O2/c21-14-2-1-3-16-19(14)13(20(28)25-16)11-24-12-4-5-17(15(22)10-12)26-8-6-18(27)23-7-9-26/h1-5,10-11,13H,6-9H2,(H,23,27)(H,25,28)/b24-11+
InChIKeyQJPWKRIWIAICCO-BHGWPJFGSA-N
XLogP2.73
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.73
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 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90754341) is 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1CCN(c2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)CCN1.
What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is QJPWKRIWIAICCO-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-14-2-1-3-16-19(14)13(20(28)25-16)11-24-12-4-5-17(15(22)10-12)26-8-6-18(27)23-7-9-26/h1-5,10-11,13H,6-9H2,(H,23,27)(H,25,28)/b24-11+.
What are the key properties of 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 384.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-fluoro-4-(5-oxo-1,4-diazepan-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90754341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).