3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one

C22H22FN3O3 — CID 91219716

IUPAC3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C22H22FN3O3/c23-18-13-15(24-14-17-16-3-1-2-4-19(16)25-21(17)27)5-6-20(18)26-9-7-22(8-10-26)28-11-12-29-22/h1-6,13-14,17H,7-12H2,(H,25,27)/b24-14+
InChIKeyQDJYUZDAJHZLGQ-ZVHZXABRSA-N
MW395.43 g/mol
LogP3.61
Rot. Bonds3

About 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one

3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91219716) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91219716
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1/C=N/c1ccc(N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C22H22FN3O3/c23-18-13-15(24-14-17-16-3-1-2-4-19(16)25-21(17)27)5-6-20(18)26-9-7-22(8-10-26)28-11-12-29-22/h1-6,13-14,17H,7-12H2,(H,25,27)/b24-14+
InChIKeyQDJYUZDAJHZLGQ-ZVHZXABRSA-N
XLogP3.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91219716) is 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1/C=N/c1ccc(N2CCC3(CC2)OCCO3)c(F)c1.
What is the InChIKey of 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is QDJYUZDAJHZLGQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-18-13-15(24-14-17-16-3-1-2-4-19(16)25-21(17)27)5-6-20(18)26-9-7-22(8-10-26)28-11-12-29-22/h1-6,13-14,17H,7-12H2,(H,25,27)/b24-14+.
What are the key properties of 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one?
3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 395.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91219716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).