9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

C21H13ClN2O — CID 11405222

IUPAC9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESClc1ccc2c(c1)-c1cnn(-c3ccccc3)c1-c1ccccc1O2
InChIInChI=1S/C21H13ClN2O/c22-14-10-11-20-17(12-14)18-13-23-24(15-6-2-1-3-7-15)21(18)16-8-4-5-9-19(16)25-20/h1-13H
InChIKeyVOYKVWJAECOAIJ-UHFFFAOYSA-N
MW344.80 g/mol
LogP5.97
Rot. Bonds1

About 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene

9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 11405222) has the molecular formula C21H13ClN2O and a molecular weight of 344.80 g/mol. Its IUPAC name is 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
PubChem CID11405222
Molecular FormulaC21H13ClN2O
Molecular Weight344.80 g/mol
Exact Mass344.07
IUPAC Name9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
SMILESClc1ccc2c(c1)-c1cnn(-c3ccccc3)c1-c1ccccc1O2
InChIInChI=1S/C21H13ClN2O/c22-14-10-11-20-17(12-14)18-13-23-24(15-6-2-1-3-7-15)21(18)16-8-4-5-9-19(16)25-20/h1-13H
InChIKeyVOYKVWJAECOAIJ-UHFFFAOYSA-N
XLogP5.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The IUPAC name of 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene (CID 11405222) is 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is Clc1ccc2c(c1)-c1cnn(-c3ccccc3)c1-c1ccccc1O2.
What is the InChIKey of 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
The InChIKey is VOYKVWJAECOAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O/c22-14-10-11-20-17(12-14)18-13-23-24(15-6-2-1-3-7-15)21(18)16-8-4-5-9-19(16)25-20/h1-13H.
What are the key properties of 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene?
9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 344.80 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-phenyl-13-oxa-3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 11405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).