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

C25H20N2O2 — CID 123268498

IUPAC5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one
SMILESO=C1c2ccccc2C=Cc2ccccc2N1CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C25H20N2O2/c28-25-22-12-6-4-8-18(22)14-15-20-11-5-7-13-24(20)27(25)17-21-16-23(26-29-21)19-9-2-1-3-10-19/h1-15,21H,16-17H2
InChIKeyIHFCSDXYOFQMMD-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.01
Rot. Bonds3

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

5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one (PubChem CID 123268498) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one.

Molecular Properties

Compound Name5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one
PubChem CID123268498
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one
SMILESO=C1c2ccccc2C=Cc2ccccc2N1CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C25H20N2O2/c28-25-22-12-6-4-8-18(22)14-15-20-11-5-7-13-24(20)27(25)17-21-16-23(26-29-21)19-9-2-1-3-10-19/h1-15,21H,16-17H2
InChIKeyIHFCSDXYOFQMMD-UHFFFAOYSA-N
XLogP5.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(11Z)-5-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzo[c][1]benzazocin-6-one
CID 129096656
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
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
5-(carbazol-9-ylmethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4234325
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
[4-[5-[[(11Z)-6-oxobenzo[c][1]benzazocin-5-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methyl N-[3-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]propyl]carbamate
CID 126495699
2-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-3-one
CID 88912869
2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815883
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate
CID 57338714
4-phenyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 135112395
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390

Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one?
The IUPAC name of 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one (CID 123268498) is 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one.
What is the SMILES notation for 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one?
The canonical SMILES for 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one is O=C1c2ccccc2C=Cc2ccccc2N1CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one?
The InChIKey is IHFCSDXYOFQMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c28-25-22-12-6-4-8-18(22)14-15-20-11-5-7-13-24(20)27(25)17-21-16-23(26-29-21)19-9-2-1-3-10-19/h1-15,21H,16-17H2.
What are the key properties of 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one?
5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one has a molecular weight of 380.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzo[c][1]benzazocin-6-one is sourced from PubChem (CID 123268498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).