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

C34H28ClN3O4 — CID 57338813

IUPAC5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one
SMILESCN1OC2=C(c3ccccc3N(CC3CC(c4ccc(CO)cc4)=NO3)C(=O)c3ccccc32)C1c1ccc(Cl)cc1
InChIInChI=1S/C34H28ClN3O4/c1-37-32(23-14-16-24(35)17-15-23)31-28-8-4-5-9-30(28)38(34(40)27-7-3-2-6-26(27)33(31)42-37)19-25-18-29(36-41-25)22-12-10-21(20-39)11-13-22/h2-17,25,32,39H,18-20H2,1H3
InChIKeyXDIIMZDPEXOAFO-UHFFFAOYSA-N
MW578.07 g/mol
LogP6.47
Rot. Bonds5

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

5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one (PubChem CID 57338813) has the molecular formula C34H28ClN3O4 and a molecular weight of 578.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one
PubChem CID57338813
Molecular FormulaC34H28ClN3O4
Molecular Weight578.07 g/mol
Exact Mass577.18
IUPAC Name5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one
SMILESCN1OC2=C(c3ccccc3N(CC3CC(c4ccc(CO)cc4)=NO3)C(=O)c3ccccc32)C1c1ccc(Cl)cc1
InChIInChI=1S/C34H28ClN3O4/c1-37-32(23-14-16-24(35)17-15-23)31-28-8-4-5-9-30(28)38(34(40)27-7-3-2-6-26(27)33(31)42-37)19-25-18-29(36-41-25)22-12-10-21(20-39)11-13-22/h2-17,25,32,39H,18-20H2,1H3
InChIKeyXDIIMZDPEXOAFO-UHFFFAOYSA-N
XLogP6.47
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one?
The IUPAC name of 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one (CID 57338813) is 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one.
What is the SMILES notation for 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one?
The canonical SMILES for 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one is CN1OC2=C(c3ccccc3N(CC3CC(c4ccc(CO)cc4)=NO3)C(=O)c3ccccc32)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one?
The InChIKey is XDIIMZDPEXOAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O4/c1-37-32(23-14-16-24(35)17-15-23)31-28-8-4-5-9-30(28)38(34(40)27-7-3-2-6-26(27)33(31)42-37)19-25-18-29(36-41-25)22-12-10-21(20-39)11-13-22/h2-17,25,32,39H,18-20H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one?
5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one has a molecular weight of 578.07 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-13-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-one is sourced from PubChem (CID 57338813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).