3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

C23H14N4O4 — CID 46251395

IUPAC3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1
InChIInChI=1S/C23H14N4O4/c28-27(29)16-8-4-7-15(9-16)26-23-17-10-20-21(31-13-30-20)11-19(17)24-12-18(23)22(25-26)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyRPOLUEIMUATWCG-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.88
Rot. Bonds3

About 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (PubChem CID 46251395) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
PubChem CID46251395
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1
InChIInChI=1S/C23H14N4O4/c28-27(29)16-8-4-7-15(9-16)26-23-17-10-20-21(31-13-30-20)11-19(17)24-12-18(23)22(25-26)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyRPOLUEIMUATWCG-UHFFFAOYSA-N
XLogP4.88
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The IUPAC name of 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (CID 46251395) is 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.
What is the SMILES notation for 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The canonical SMILES for 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is O=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1.
What is the InChIKey of 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The InChIKey is RPOLUEIMUATWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-27(29)16-8-4-7-15(9-16)26-23-17-10-20-21(31-13-30-20)11-19(17)24-12-18(23)22(25-26)14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene has a molecular weight of 410.39 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is sourced from PubChem (CID 46251395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).