4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

C19H13FN4O — CID 56676664

IUPAC4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESO=C1NCc2[nH]c3c(ccc4cnc(Nc5cccc(F)c5)cc43)c21
InChIInChI=1S/C19H13FN4O/c20-11-2-1-3-12(6-11)23-16-7-14-10(8-21-16)4-5-13-17-15(24-18(13)14)9-22-19(17)25/h1-8,24H,9H2,(H,21,23)(H,22,25)
InChIKeyWKRRYRSXQAPECL-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.84
Rot. Bonds2

About 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one

4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (PubChem CID 56676664) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.

Molecular Properties

Compound Name4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
PubChem CID56676664
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC Name4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
SMILESO=C1NCc2[nH]c3c(ccc4cnc(Nc5cccc(F)c5)cc43)c21
InChIInChI=1S/C19H13FN4O/c20-11-2-1-3-12(6-11)23-16-7-14-10(8-21-16)4-5-13-17-15(24-18(13)14)9-22-19(17)25/h1-8,24H,9H2,(H,21,23)(H,22,25)
InChIKeyWKRRYRSXQAPECL-UHFFFAOYSA-N
XLogP3.84
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The IUPAC name of 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one (CID 56676664) is 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one.
What is the SMILES notation for 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The canonical SMILES for 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is O=C1NCc2[nH]c3c(ccc4cnc(Nc5cccc(F)c5)cc43)c21.
What is the InChIKey of 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
The InChIKey is WKRRYRSXQAPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O/c20-11-2-1-3-12(6-11)23-16-7-14-10(8-21-16)4-5-13-17-15(24-18(13)14)9-22-19(17)25/h1-8,24H,9H2,(H,21,23)(H,22,25).
What are the key properties of 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one?
4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one has a molecular weight of 332.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one is sourced from PubChem (CID 56676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).