3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

C23H13F2N3O2 — CID 20852655

IUPAC3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESFc1ccc(-c2nn(-c3ccc(F)cc3)c3c2cnc2cc4c(cc23)OCO4)cc1
InChIInChI=1S/C23H13F2N3O2/c24-14-3-1-13(2-4-14)22-18-11-26-19-10-21-20(29-12-30-21)9-17(19)23(18)28(27-22)16-7-5-15(25)6-8-16/h1-11H,12H2
InChIKeyPKVLBEVPJLVVCN-UHFFFAOYSA-N
MW401.37 g/mol
LogP5.25
Rot. Bonds2

About 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (PubChem CID 20852655) has the molecular formula C23H13F2N3O2 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
PubChem CID20852655
Molecular FormulaC23H13F2N3O2
Molecular Weight401.37 g/mol
Exact Mass401.10
IUPAC Name3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESFc1ccc(-c2nn(-c3ccc(F)cc3)c3c2cnc2cc4c(cc23)OCO4)cc1
InChIInChI=1S/C23H13F2N3O2/c24-14-3-1-13(2-4-14)22-18-11-26-19-10-21-20(29-12-30-21)9-17(19)23(18)28(27-22)16-7-5-15(25)6-8-16/h1-11H,12H2
InChIKeyPKVLBEVPJLVVCN-UHFFFAOYSA-N
XLogP5.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The IUPAC name of 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (CID 20852655) is 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is Fc1ccc(-c2nn(-c3ccc(F)cc3)c3c2cnc2cc4c(cc23)OCO4)cc1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The InChIKey is PKVLBEVPJLVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F2N3O2/c24-14-3-1-13(2-4-14)22-18-11-26-19-10-21-20(29-12-30-21)9-17(19)23(18)28(27-22)16-7-5-15(25)6-8-16/h1-11H,12H2.
What are the key properties of 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene has a molecular weight of 401.37 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is sourced from PubChem (CID 20852655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).