3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene

C21H14N2O — CID 11174357

IUPAC3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
SMILESc1ccc(-n2ncc3c2-c2ccccc2Oc2ccccc2-3)cc1
InChIInChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-17-11-5-7-13-20(17)24-19-12-6-4-10-16(19)18(21)14-22-23/h1-14H
InChIKeyACBQZCRBJORDAA-UHFFFAOYSA-N
MW310.36 g/mol
LogP5.31
Rot. Bonds1

About 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene

3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene (PubChem CID 11174357) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene.

Molecular Properties

Compound Name3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
PubChem CID11174357
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
SMILESc1ccc(-n2ncc3c2-c2ccccc2Oc2ccccc2-3)cc1
InChIInChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-17-11-5-7-13-20(17)24-19-12-6-4-10-16(19)18(21)14-22-23/h1-14H
InChIKeyACBQZCRBJORDAA-UHFFFAOYSA-N
XLogP5.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene?
The IUPAC name of 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene (CID 11174357) is 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene.
What is the SMILES notation for 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene?
The canonical SMILES for 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene is c1ccc(-n2ncc3c2-c2ccccc2Oc2ccccc2-3)cc1.
What is the InChIKey of 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene?
The InChIKey is ACBQZCRBJORDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-17-11-5-7-13-20(17)24-19-12-6-4-10-16(19)18(21)14-22-23/h1-14H.
What are the key properties of 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene?
3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene has a molecular weight of 310.36 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene is sourced from PubChem (CID 11174357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).