2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile

C23H20N6O2 — CID 18413895

IUPAC2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
SMILESCc1cc(-c2nnc3c4c(c(OCc5ccccc5C#N)nn23)C2CCC4CC2)no1
InChIInChI=1S/C23H20N6O2/c1-13-10-18(28-31-13)21-25-26-22-19-14-6-8-15(9-7-14)20(19)23(27-29(21)22)30-12-17-5-3-2-4-16(17)11-24/h2-5,10,14-15H,6-9,12H2,1H3
InChIKeyMEEKYHDPBWKXAR-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.29
Rot. Bonds4

About 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile

2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile (PubChem CID 18413895) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
PubChem CID18413895
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
SMILESCc1cc(-c2nnc3c4c(c(OCc5ccccc5C#N)nn23)C2CCC4CC2)no1
InChIInChI=1S/C23H20N6O2/c1-13-10-18(28-31-13)21-25-26-22-19-14-6-8-15(9-7-14)20(19)23(27-29(21)22)30-12-17-5-3-2-4-16(17)11-24/h2-5,10,14-15H,6-9,12H2,1H3
InChIKeyMEEKYHDPBWKXAR-UHFFFAOYSA-N
XLogP4.29
TPSA102.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile (CID 18413895) is 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile is Cc1cc(-c2nnc3c4c(c(OCc5ccccc5C#N)nn23)C2CCC4CC2)no1.
What is the InChIKey of 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?
The InChIKey is MEEKYHDPBWKXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-13-10-18(28-31-13)21-25-26-22-19-14-6-8-15(9-7-14)20(19)23(27-29(21)22)30-12-17-5-3-2-4-16(17)11-24/h2-5,10,14-15H,6-9,12H2,1H3.
What are the key properties of 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?
2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile has a molecular weight of 412.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 18413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).