1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C31H35FN2O3 — CID 67168424

IUPAC1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2CCCC2(c3ccc(F)cc3)CCCCC2)C1
InChIInChI=1S/C31H35FN2O3/c32-25-10-8-24(9-11-25)31(14-2-1-3-15-31)16-4-5-28-27-13-7-22-17-21(6-12-26(22)29(27)33-37-28)18-34-19-23(20-34)30(35)36/h6,8-12,17,23H,1-5,7,13-16,18-20H2,(H,35,36)
InChIKeyZWUVPPPNAXBYOG-UHFFFAOYSA-N
MW502.63 g/mol
LogP6.32
Rot. Bonds8

About 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67168424) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67168424
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2CCCC2(c3ccc(F)cc3)CCCCC2)C1
InChIInChI=1S/C31H35FN2O3/c32-25-10-8-24(9-11-25)31(14-2-1-3-15-31)16-4-5-28-27-13-7-22-17-21(6-12-26(22)29(27)33-37-28)18-34-19-23(20-34)30(35)36/h6,8-12,17,23H,1-5,7,13-16,18-20H2,(H,35,36)
InChIKeyZWUVPPPNAXBYOG-UHFFFAOYSA-N
XLogP6.32
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67168424) is 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2CCCC2(c3ccc(F)cc3)CCCCC2)C1.
What is the InChIKey of 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZWUVPPPNAXBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3/c32-25-10-8-24(9-11-25)31(14-2-1-3-15-31)16-4-5-28-27-13-7-22-17-21(6-12-26(22)29(27)33-37-28)18-34-19-23(20-34)30(35)36/h6,8-12,17,23H,1-5,7,13-16,18-20H2,(H,35,36).
What are the key properties of 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 502.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67168424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).