9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one

C32H31N3O4 — CID 57338713

IUPAC9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one
SMILESCC1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13
InChIInChI=1S/C32H31N3O4/c1-32(2)16-15-28-29-25-9-5-6-10-27(25)34(31(37)24-8-4-3-7-23(24)30(29)39-35(28)32)18-22-17-26(33-38-22)21-13-11-20(19-36)12-14-21/h3-14,22,28,36H,15-19H2,1-2H3
InChIKeyIRINOWYBBKZUPX-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.39
Rot. Bonds4

About 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one

9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one (PubChem CID 57338713) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one.

Molecular Properties

Compound Name9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one
PubChem CID57338713
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one
SMILESCC1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13
InChIInChI=1S/C32H31N3O4/c1-32(2)16-15-28-29-25-9-5-6-10-27(25)34(31(37)24-8-4-3-7-23(24)30(29)39-35(28)32)18-22-17-26(33-38-22)21-13-11-20(19-36)12-14-21/h3-14,22,28,36H,15-19H2,1-2H3
InChIKeyIRINOWYBBKZUPX-UHFFFAOYSA-N
XLogP5.39
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one?
The IUPAC name of 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one (CID 57338713) is 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one.
What is the SMILES notation for 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one?
The canonical SMILES for 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one is CC1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13.
What is the InChIKey of 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one?
The InChIKey is IRINOWYBBKZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-32(2)16-15-28-29-25-9-5-6-10-27(25)34(31(37)24-8-4-3-7-23(24)30(29)39-35(28)32)18-22-17-26(33-38-22)21-13-11-20(19-36)12-14-21/h3-14,22,28,36H,15-19H2,1-2H3.
What are the key properties of 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one?
9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one has a molecular weight of 521.62 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20,20-dimethyl-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaen-8-one is sourced from PubChem (CID 57338713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).