3-(3-fluorophenyl)-5-phenyl-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

C23H14FN3O2 — CID 20852489

IUPAC3-(3-fluorophenyl)-5-phenyl-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
SMILESFc1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1
InChIInChI=1S/C23H14FN3O2/c24-15-7-4-8-16(9-15)27-23-17-10-20-21(29-13-28-20)11-19(17)25-12-18(23)22(26-27)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyXNFZDJNFNPDREZ-UHFFFAOYSA-N
MW383.38 g/mol
LogP5.11
Rot. Bonds2

About 3-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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 20852489) has the molecular formula C23H14FN3O2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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 CID20852489
Molecular FormulaC23H14FN3O2
Molecular Weight383.38 g/mol
Exact Mass383.11
IUPAC Name3-(3-fluorophenyl)-5-phenyl-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
SMILESFc1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1
InChIInChI=1S/C23H14FN3O2/c24-15-7-4-8-16(9-15)27-23-17-10-20-21(29-13-28-20)11-19(17)25-12-18(23)22(26-27)14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyXNFZDJNFNPDREZ-UHFFFAOYSA-N
XLogP5.11
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluorophenyl)-5-phenyl-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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Related Compounds

3,5-diphenyl-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 8721626
3-(3,4-dimethylphenyl)-5-phenyl-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 15990599
3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-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 20953414
3-(4-chlorophenyl)-8-fluoro-1-phenylpyrazolo[4,3-c]quinoline
CID 20852861
14-(4-fluorophenyl)-12-(4-methoxyphenyl)-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene
CID 20852714
8-bromo-1,3-diphenylpyrazolo[4,3-c]quinoline
CID 20852418
6-chloro-1-(3-fluorophenyl)-3-(4-fluorophenyl)pyrazolo[4,3-c]quinoline
CID 20852640
1-(3-chlorophenyl)-3-(4-fluorophenyl)-8-methylpyrazolo[4,3-c]quinoline
CID 20953395
8-fluoro-1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazolo[4,3-c]quinoline
CID 20852834
1-(4-chlorophenyl)-3-phenylpyrazolo[4,5-c]quinoline
CID 20852398
1,3-bis(4-fluorophenyl)-8-methylpyrazolo[4,3-c]quinoline
CID 20953396
7,8-difluoro-3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,5-c]quinoline
CID 46251426

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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 20852489) is 3-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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 Fc1cccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-phenyl-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 XNFZDJNFNPDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O2/c24-15-7-4-8-16(9-15)27-23-17-10-20-21(29-13-28-20)11-19(17)25-12-18(23)22(26-27)14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 3-(3-fluorophenyl)-5-phenyl-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-(3-fluorophenyl)-5-phenyl-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 383.38 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-phenyl-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 20852489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).