3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol

C21H27FN2O3 — CID 91383017

IUPAC3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC(O)CO
InChIInChI=1S/C21H27FN2O3/c1-20-9-14(11-23)19(24-17-4-2-16(22)3-5-17)8-15(20)6-7-21(20,13-26)10-18(27)12-25/h2-5,8,11,14,18,23,25-27H,6-7,9-10,12-13H2,1H3/b23-11+,24-19+
InChIKeyBZDJEAMSIACSPJ-DPUQVZPMSA-N
MW374.46 g/mol
LogP3.02
Rot. Bonds6

About 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol

3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol (PubChem CID 91383017) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol
PubChem CID91383017
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC(O)CO
InChIInChI=1S/C21H27FN2O3/c1-20-9-14(11-23)19(24-17-4-2-16(22)3-5-17)8-15(20)6-7-21(20,13-26)10-18(27)12-25/h2-5,8,11,14,18,23,25-27H,6-7,9-10,12-13H2,1H3/b23-11+,24-19+
InChIKeyBZDJEAMSIACSPJ-DPUQVZPMSA-N
XLogP3.02
TPSA96.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol (CID 91383017) is 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2(CO)CC(O)CO.
What is the InChIKey of 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol?
The InChIKey is BZDJEAMSIACSPJ-DPUQVZPMSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-20-9-14(11-23)19(24-17-4-2-16(22)3-5-17)8-15(20)6-7-21(20,13-26)10-18(27)12-25/h2-5,8,11,14,18,23,25-27H,6-7,9-10,12-13H2,1H3/b23-11+,24-19+.
What are the key properties of 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol?
3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol has a molecular weight of 374.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)imino-1-(hydroxymethyl)-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydroinden-1-yl]propane-1,2-diol is sourced from PubChem (CID 91383017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).