4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C21H22FN3O2 — CID 90687559

IUPAC4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NC1CCOCC1
InChIInChI=1S/C21H22FN3O2/c1-13-11-15(5-6-18(13)24-14-7-9-27-10-8-14)23-12-16-20-17(22)3-2-4-19(20)25-21(16)26/h2-6,11-12,14,16,24H,7-10H2,1H3,(H,25,26)/b23-12+
InChIKeyDILYUNKPOGHPDS-FSJBWODESA-N
MW367.42 g/mol
LogP4.16
Rot. Bonds4

About 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90687559) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90687559
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NC1CCOCC1
InChIInChI=1S/C21H22FN3O2/c1-13-11-15(5-6-18(13)24-14-7-9-27-10-8-14)23-12-16-20-17(22)3-2-4-19(20)25-21(16)26/h2-6,11-12,14,16,24H,7-10H2,1H3,(H,25,26)/b23-12+
InChIKeyDILYUNKPOGHPDS-FSJBWODESA-N
XLogP4.16
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90687559) is 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NC1CCOCC1.
What is the InChIKey of 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is DILYUNKPOGHPDS-FSJBWODESA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13-11-15(5-6-18(13)24-14-7-9-27-10-8-14)23-12-16-20-17(22)3-2-4-19(20)25-21(16)26/h2-6,11-12,14,16,24H,7-10H2,1H3,(H,25,26)/b23-12+.
What are the key properties of 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 367.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-methyl-4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90687559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).