2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C19H18N6O — CID 135142890

IUPAC2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(-c3cocn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H18N6O/c20-7-5-12-1-3-13(4-2-12)25-17-14-6-8-21-18(14)22-9-15(17)24-19(25)16-10-26-11-23-16/h6,8-13H,1-5H2,(H,21,22)
InChIKeyWKMLRCUOFWMMMO-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.21
Rot. Bonds3

About 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142890) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID135142890
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(-c3cocn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H18N6O/c20-7-5-12-1-3-13(4-2-12)25-17-14-6-8-21-18(14)22-9-15(17)24-19(25)16-10-26-11-23-16/h6,8-13H,1-5H2,(H,21,22)
InChIKeyWKMLRCUOFWMMMO-UHFFFAOYSA-N
XLogP4.21
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142890) is 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(-c3cocn3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is WKMLRCUOFWMMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c20-7-5-12-1-3-13(4-2-12)25-17-14-6-8-21-18(14)22-9-15(17)24-19(25)16-10-26-11-23-16/h6,8-13H,1-5H2,(H,21,22).
What are the key properties of 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 346.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-oxazol-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 135142890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).