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

C21H16N2O — CID 601929

IUPAC5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
SMILESc1ccc(C2=NOC3c4ccccc4Nc4ccccc4C23)cc1
InChIInChI=1S/C21H16N2O/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)21(19)24-23-20/h1-13,19,21-22H
InChIKeySJUGKSOCPVFVFQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.00
Rot. Bonds1

About 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene

5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene (PubChem CID 601929) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
PubChem CID601929
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
SMILESc1ccc(C2=NOC3c4ccccc4Nc4ccccc4C23)cc1
InChIInChI=1S/C21H16N2O/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)21(19)24-23-20/h1-13,19,21-22H
InChIKeySJUGKSOCPVFVFQ-UHFFFAOYSA-N
XLogP5.00
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The IUPAC name of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene (CID 601929) is 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene.
What is the SMILES notation for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The canonical SMILES for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene is c1ccc(C2=NOC3c4ccccc4Nc4ccccc4C23)cc1.
What is the InChIKey of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The InChIKey is SJUGKSOCPVFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)21(19)24-23-20/h1-13,19,21-22H.
What are the key properties of 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene has a molecular weight of 312.37 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene is sourced from PubChem (CID 601929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).