(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

C31H21NO4 — CID 126342301

IUPAC(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESO=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]12
InChIInChI=1S/C31H21NO4/c33-29-26-22(18-9-3-1-4-10-18)17-23-25-21-14-8-7-11-19(21)15-16-24(25)36-31(35)27(23)28(26)30(34)32(29)20-12-5-2-6-13-20/h1-17,22,26-28H/t22-,26+,27+,28+/m1/s1
InChIKeySREDWXRFEGOQLV-DRBLOIPVSA-N
MW471.51 g/mol
LogP5.36
Rot. Bonds2

About (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (PubChem CID 126342301) has the molecular formula C31H21NO4 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.

Molecular Properties

Compound Name(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
PubChem CID126342301
Molecular FormulaC31H21NO4
Molecular Weight471.51 g/mol
Exact Mass471.15
IUPAC Name(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESO=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]12
InChIInChI=1S/C31H21NO4/c33-29-26-22(18-9-3-1-4-10-18)17-23-25-21-14-8-7-11-19(21)15-16-24(25)36-31(35)27(23)28(26)30(34)32(29)20-12-5-2-6-13-20/h1-17,22,26-28H/t22-,26+,27+,28+/m1/s1
InChIKeySREDWXRFEGOQLV-DRBLOIPVSA-N
XLogP5.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The IUPAC name of (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (CID 126342301) is (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.
What is the SMILES notation for (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The canonical SMILES for (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is O=C1Oc2ccc3ccccc3c2C2=C[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]12.
What is the InChIKey of (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The InChIKey is SREDWXRFEGOQLV-DRBLOIPVSA-N. The full InChI is InChI=1S/C31H21NO4/c33-29-26-22(18-9-3-1-4-10-18)17-23-25-21-14-8-7-11-19(21)15-16-24(25)36-31(35)27(23)28(26)30(34)32(29)20-12-5-2-6-13-20/h1-17,22,26-28H/t22-,26+,27+,28+/m1/s1.
What are the key properties of (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione has a molecular weight of 471.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is sourced from PubChem (CID 126342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).