2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile

C19H17N3O — CID 13338270

IUPAC2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile
SMILESCc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3
InChIInChI=1S/C19H17N3O/c1-13-16(9-11-20)22-12-10-15-7-8-17(14-5-3-2-4-6-14)23-18(15)19(22)21-13/h2-6,10,12,17H,7-9H2,1H3
InChIKeyYRPXTKFOVDZRBF-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.78
Rot. Bonds2

About 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile

2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile (PubChem CID 13338270) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile
PubChem CID13338270
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile
SMILESCc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3
InChIInChI=1S/C19H17N3O/c1-13-16(9-11-20)22-12-10-15-7-8-17(14-5-3-2-4-6-14)23-18(15)19(22)21-13/h2-6,10,12,17H,7-9H2,1H3
InChIKeyYRPXTKFOVDZRBF-UHFFFAOYSA-N
XLogP3.78
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile (CID 13338270) is 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile is Cc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3.
What is the InChIKey of 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile?
The InChIKey is YRPXTKFOVDZRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-13-16(9-11-20)22-12-10-15-7-8-17(14-5-3-2-4-6-14)23-18(15)19(22)21-13/h2-6,10,12,17H,7-9H2,1H3.
What are the key properties of 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile?
2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)acetonitrile is sourced from PubChem (CID 13338270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).