6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

C25H28FN3O2 — CID 147630040

IUPAC6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESC/N=C/C=C(N)c1ccc(Cc2cc3c(cc2C)CN(CC2CCCO2)C3=O)c(F)c1
InChIInChI=1S/C25H28FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24(27)7-8-28-2/h5-8,10,12-13,21H,3-4,9,11,14-15,27H2,1-2H3/b24-7?,28-8+
InChIKeyUXSZSIQCRAQLCI-AJBYMNBLSA-N
MW421.52 g/mol
LogP3.86
Rot. Bonds6

About 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 147630040) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID147630040
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESC/N=C/C=C(N)c1ccc(Cc2cc3c(cc2C)CN(CC2CCCO2)C3=O)c(F)c1
InChIInChI=1S/C25H28FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24(27)7-8-28-2/h5-8,10,12-13,21H,3-4,9,11,14-15,27H2,1-2H3/b24-7?,28-8+
InChIKeyUXSZSIQCRAQLCI-AJBYMNBLSA-N
XLogP3.86
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (CID 147630040) is 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is C/N=C/C=C(N)c1ccc(Cc2cc3c(cc2C)CN(CC2CCCO2)C3=O)c(F)c1.
What is the InChIKey of 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is UXSZSIQCRAQLCI-AJBYMNBLSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24(27)7-8-28-2/h5-8,10,12-13,21H,3-4,9,11,14-15,27H2,1-2H3/b24-7?,28-8+.
What are the key properties of 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 421.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-amino-3-methyliminoprop-1-enyl)-2-fluorophenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 147630040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).