8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C22H18N2O — CID 51360696

IUPAC8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3cncc4ccccc34)cc3c(c21)C1CCC3O1
InChIInChI=1S/C22H18N2O/c1-24-9-8-15-16(18-12-23-11-13-4-2-3-5-14(13)18)10-17-19-6-7-20(25-19)21(17)22(15)24/h2-5,8-12,19-20H,6-7H2,1H3
InChIKeyAWLAQNRPLGPJPL-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.30
Rot. Bonds1

About 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360696) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360696
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3cncc4ccccc34)cc3c(c21)C1CCC3O1
InChIInChI=1S/C22H18N2O/c1-24-9-8-15-16(18-12-23-11-13-4-2-3-5-14(13)18)10-17-19-6-7-20(25-19)21(17)22(15)24/h2-5,8-12,19-20H,6-7H2,1H3
InChIKeyAWLAQNRPLGPJPL-UHFFFAOYSA-N
XLogP5.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360696) is 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cn1ccc2c(-c3cncc4ccccc34)cc3c(c21)C1CCC3O1.
What is the InChIKey of 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is AWLAQNRPLGPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-24-9-8-15-16(18-12-23-11-13-4-2-3-5-14(13)18)10-17-19-6-7-20(25-19)21(17)22(15)24/h2-5,8-12,19-20H,6-7H2,1H3.
What are the key properties of 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 326.40 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).