(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one

C17H10Cl2FN3O2 — CID 135828050

IUPAC(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c(F)cc2/C1=N/N1C(=O)[C@H](Cl)[C@H]1c1ccccc1
InChIInChI=1S/C17H10Cl2FN3O2/c18-10-7-12-9(6-11(10)20)14(16(24)21-12)22-23-15(13(19)17(23)25)8-4-2-1-3-5-8/h1-7,13,15H,(H,21,22,24)/t13-,15-/m1/s1
InChIKeyQVFKQHGVGXCPJN-UKRRQHHQSA-N
MW378.19 g/mol
LogP3.33
Rot. Bonds2

About (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one

(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one (PubChem CID 135828050) has the molecular formula C17H10Cl2FN3O2 and a molecular weight of 378.19 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one
PubChem CID135828050
Molecular FormulaC17H10Cl2FN3O2
Molecular Weight378.19 g/mol
Exact Mass377.01
IUPAC Name(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c(F)cc2/C1=N/N1C(=O)[C@H](Cl)[C@H]1c1ccccc1
InChIInChI=1S/C17H10Cl2FN3O2/c18-10-7-12-9(6-11(10)20)14(16(24)21-12)22-23-15(13(19)17(23)25)8-4-2-1-3-5-8/h1-7,13,15H,(H,21,22,24)/t13-,15-/m1/s1
InChIKeyQVFKQHGVGXCPJN-UKRRQHHQSA-N
XLogP3.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one (CID 135828050) is (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one is O=C1Nc2cc(Cl)c(F)cc2/C1=N/N1C(=O)[C@H](Cl)[C@H]1c1ccccc1.
What is the InChIKey of (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one?
The InChIKey is QVFKQHGVGXCPJN-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H10Cl2FN3O2/c18-10-7-12-9(6-11(10)20)14(16(24)21-12)22-23-15(13(19)17(23)25)8-4-2-1-3-5-8/h1-7,13,15H,(H,21,22,24)/t13-,15-/m1/s1.
What are the key properties of (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one?
(3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one has a molecular weight of 378.19 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]imino-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 135828050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).