8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

C14H9ClN4O — CID 21083919

IUPAC8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESCn1cnc2c(Cl)nc3oc(-c4ccccc4)nc3c21
InChIInChI=1S/C14H9ClN4O/c1-19-7-16-9-11(19)10-14(18-12(9)15)20-13(17-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyIYTRKRZBIXYLPG-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.43
Rot. Bonds1

About 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (PubChem CID 21083919) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.

Molecular Properties

Compound Name8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
PubChem CID21083919
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESCn1cnc2c(Cl)nc3oc(-c4ccccc4)nc3c21
InChIInChI=1S/C14H9ClN4O/c1-19-7-16-9-11(19)10-14(18-12(9)15)20-13(17-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyIYTRKRZBIXYLPG-UHFFFAOYSA-N
XLogP3.43
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The IUPAC name of 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (CID 21083919) is 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.
What is the SMILES notation for 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The canonical SMILES for 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is Cn1cnc2c(Cl)nc3oc(-c4ccccc4)nc3c21.
What is the InChIKey of 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The InChIKey is IYTRKRZBIXYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c1-19-7-16-9-11(19)10-14(18-12(9)15)20-13(17-10)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene has a molecular weight of 284.71 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-12-methyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is sourced from PubChem (CID 21083919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).