6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

C19H14ClFN2 — CID 139221329

IUPAC6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESFc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2CCC3)cc1
InChIInChI=1S/C19H14ClFN2/c20-18-16-7-3-5-12-4-1-2-6-15(12)17(16)22-19(23-18)13-8-10-14(21)11-9-13/h1-2,4,6,8-11H,3,5,7H2
InChIKeyNHGICHYWJRXBSH-UHFFFAOYSA-N
MW324.79 g/mol
LogP5.09
Rot. Bonds1

About 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (PubChem CID 139221329) has the molecular formula C19H14ClFN2 and a molecular weight of 324.79 g/mol. Its IUPAC name is 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.

Molecular Properties

Compound Name6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
PubChem CID139221329
Molecular FormulaC19H14ClFN2
Molecular Weight324.79 g/mol
Exact Mass324.08
IUPAC Name6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESFc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2CCC3)cc1
InChIInChI=1S/C19H14ClFN2/c20-18-16-7-3-5-12-4-1-2-6-15(12)17(16)22-19(23-18)13-8-10-14(21)11-9-13/h1-2,4,6,8-11H,3,5,7H2
InChIKeyNHGICHYWJRXBSH-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.79
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The IUPAC name of 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (CID 139221329) is 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.
What is the SMILES notation for 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The canonical SMILES for 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is Fc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2CCC3)cc1.
What is the InChIKey of 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The InChIKey is NHGICHYWJRXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2/c20-18-16-7-3-5-12-4-1-2-6-15(12)17(16)22-19(23-18)13-8-10-14(21)11-9-13/h1-2,4,6,8-11H,3,5,7H2.
What are the key properties of 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene has a molecular weight of 324.79 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is sourced from PubChem (CID 139221329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).