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

C25H21N5O — CID 11281236

IUPAC3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIInChI=1S/C25H21N5O/c26-14-16-5-4-6-17(13-16)15-31-25-22-19-11-9-18(10-12-19)21(22)24-28-27-23(30(24)29-25)20-7-2-1-3-8-20/h1-8,13,18-19H,9-12,15H2
InChIKeyCECZFVBWWSNUII-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.00
Rot. Bonds4

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

3-[(6-phenyl-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 11281236) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[(6-phenyl-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 Name3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile
PubChem CID11281236
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIInChI=1S/C25H21N5O/c26-14-16-5-4-6-17(13-16)15-31-25-22-19-11-9-18(10-12-19)21(22)24-28-27-23(30(24)29-25)20-7-2-1-3-8-20/h1-8,13,18-19H,9-12,15H2
InChIKeyCECZFVBWWSNUII-UHFFFAOYSA-N
XLogP5.00
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(6-phenyl-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenyl-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 3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile (CID 11281236) is 3-[(6-phenyl-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 3-[(6-phenyl-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 3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile is N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1.
What is the InChIKey of 3-[(6-phenyl-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 CECZFVBWWSNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c26-14-16-5-4-6-17(13-16)15-31-25-22-19-11-9-18(10-12-19)21(22)24-28-27-23(30(24)29-25)20-7-2-1-3-8-20/h1-8,13,18-19H,9-12,15H2.
What are the key properties of 3-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]benzonitrile?
3-[(6-phenyl-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 407.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenyl-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 11281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).