5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene

C21H14N2O — CID 171436360

IUPAC5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene
SMILESc1ccc(-n2ncc3c2Oc2ccccc2-c2ccccc2-3)cc1
InChIInChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-19(14-22-23)17-11-5-4-10-16(17)18-12-6-7-13-20(18)24-21/h1-14H
InChIKeyKFSSUABAMAKOOA-UHFFFAOYSA-N
MW310.36 g/mol
LogP5.31
Rot. Bonds1

About 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene

5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene (PubChem CID 171436360) has the molecular formula C21H14N2O and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene.

Molecular Properties

Compound Name5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene
PubChem CID171436360
Molecular FormulaC21H14N2O
Molecular Weight310.36 g/mol
Exact Mass310.11
IUPAC Name5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene
SMILESc1ccc(-n2ncc3c2Oc2ccccc2-c2ccccc2-3)cc1
InChIInChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-19(14-22-23)17-11-5-4-10-16(17)18-12-6-7-13-20(18)24-21/h1-14H
InChIKeyKFSSUABAMAKOOA-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

Analyze 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene with MolForge

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Related Compounds

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CID 11405222
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phenyl-(2-phenyltriazol-4-yl)diazene
CID 12597172
5-methyl-1-phenyl-4-(1H-pyrazol-5-yl)pyrazole
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2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole
CID 118145553
4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?
The IUPAC name of 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene (CID 171436360) is 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene.
What is the SMILES notation for 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?
The canonical SMILES for 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene is c1ccc(-n2ncc3c2Oc2ccccc2-c2ccccc2-3)cc1.
What is the InChIKey of 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?
The InChIKey is KFSSUABAMAKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O/c1-2-8-15(9-3-1)23-21-19(14-22-23)17-11-5-4-10-16(17)18-12-6-7-13-20(18)24-21/h1-14H.
What are the key properties of 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?
5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-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 5-phenyl-7-oxa-4,5-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene is sourced from PubChem (CID 171436360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).