(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one

C26H22N2O3 — CID 129096656

IUPAC(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one
SMILESO=C1c2ccccc2/C=C\c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1
InChIInChI=1S/C26H22N2O3/c29-17-18-9-11-20(12-10-18)24-15-22(31-27-24)16-28-25-8-4-2-6-21(25)14-13-19-5-1-3-7-23(19)26(28)30/h1-14,22,29H,15-17H2/b14-13-
InChIKeyXYSCXEBNNUJUID-YPKPFQOOSA-N
MW410.47 g/mol
LogP4.50
Rot. Bonds4

About (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one

(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one (PubChem CID 129096656) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one.

Molecular Properties

Compound Name(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one
PubChem CID129096656
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one
SMILESO=C1c2ccccc2/C=C\c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1
InChIInChI=1S/C26H22N2O3/c29-17-18-9-11-20(12-10-18)24-15-22(31-27-24)16-28-25-8-4-2-6-21(25)14-13-19-5-1-3-7-23(19)26(28)30/h1-14,22,29H,15-17H2/b14-13-
InChIKeyXYSCXEBNNUJUID-YPKPFQOOSA-N
XLogP4.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one?
The IUPAC name of (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one (CID 129096656) is (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one.
What is the SMILES notation for (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one?
The canonical SMILES for (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one is O=C1c2ccccc2/C=C\c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1.
What is the InChIKey of (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one?
The InChIKey is XYSCXEBNNUJUID-YPKPFQOOSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-17-18-9-11-20(12-10-18)24-15-22(31-27-24)16-28-25-8-4-2-6-21(25)14-13-19-5-1-3-7-23(19)26(28)30/h1-14,22,29H,15-17H2/b14-13-.
What are the key properties of (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one?
(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one has a molecular weight of 410.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one is sourced from PubChem (CID 129096656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).