14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one

C39H31N3O4 — CID 162406958

IUPAC14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one
SMILESO=C1c2ccccc2C2=C(ON(c3ccccc3)C2c2ccccc2)c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1
InChIInChI=1S/C39H31N3O4/c43-25-26-19-21-27(22-20-26)34-23-30(45-40-34)24-41-35-18-10-9-17-33(35)38-36(31-15-7-8-16-32(31)39(41)44)37(28-11-3-1-4-12-28)42(46-38)29-13-5-2-6-14-29/h1-22,30,37,43H,23-25H2
InChIKeyGUSYWEHKEUWURY-UHFFFAOYSA-N
MW605.69 g/mol
LogP7.39
Rot. Bonds6

About 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one

14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one (PubChem CID 162406958) has the molecular formula C39H31N3O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one.

Molecular Properties

Compound Name14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one
PubChem CID162406958
Molecular FormulaC39H31N3O4
Molecular Weight605.69 g/mol
Exact Mass605.23
IUPAC Name14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one
SMILESO=C1c2ccccc2C2=C(ON(c3ccccc3)C2c2ccccc2)c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1
InChIInChI=1S/C39H31N3O4/c43-25-26-19-21-27(22-20-26)34-23-30(45-40-34)24-41-35-18-10-9-17-33(35)38-36(31-15-7-8-16-32(31)39(41)44)37(28-11-3-1-4-12-28)42(46-38)29-13-5-2-6-14-29/h1-22,30,37,43H,23-25H2
InChIKeyGUSYWEHKEUWURY-UHFFFAOYSA-N
XLogP7.39
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one?
The IUPAC name of 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one (CID 162406958) is 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one.
What is the SMILES notation for 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one?
The canonical SMILES for 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one is O=C1c2ccccc2C2=C(ON(c3ccccc3)C2c2ccccc2)c2ccccc2N1CC1CC(c2ccc(CO)cc2)=NO1.
What is the InChIKey of 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one?
The InChIKey is GUSYWEHKEUWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O4/c43-25-26-19-21-27(22-20-26)34-23-30(45-40-34)24-41-35-18-10-9-17-33(35)38-36(31-15-7-8-16-32(31)39(41)44)37(28-11-3-1-4-12-28)42(46-38)29-13-5-2-6-14-29/h1-22,30,37,43H,23-25H2.
What are the key properties of 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one?
14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one has a molecular weight of 605.69 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4,5-diphenyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-one is sourced from PubChem (CID 162406958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).