13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one

C30H28FN5O2 — CID 155702253

About 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one

13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one (PubChem CID 155702253) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one.

Molecular Properties

• Compound Name: 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
• PubChem CID: 155702253
• Molecular Formula: C30H28FN5O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.22
• IUPAC Name: 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(F)c4c(c3n(C(c3ccccc3)C3CCOCC3)c2c1)CCC4=O
• InChI: InChI=1S/C30H28FN5O2/c1-17-28(35(2)34-33-17)20-14-24-27(32-16-20)22-15-23(31)26-21(8-9-25(26)37)30(22)36(24)29(18-6-4-3-5-7-18)19-10-12-38-13-11-19/h3-7,14-16,19,29H,8-13H2,1-2H3
• InChIKey: QAPDWJAINIWRSB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one?

The IUPAC name of 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one (CID 155702253) is 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one.

What is the SMILES notation for 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one?

The canonical SMILES for 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one is Cc1nnn(C)c1-c1cnc2c3cc(F)c4c(c3n(C(c3ccccc3)C3CCOCC3)c2c1)CCC4=O.

What is the InChIKey of 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one?

The InChIKey is QAPDWJAINIWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-17-28(35(2)34-33-17)20-14-24-27(32-16-20)22-15-23(31)26-21(8-9-25(26)37)30(22)36(24)29(18-6-4-3-5-7-18)19-10-12-38-13-11-19/h3-7,14-16,19,29H,8-13H2,1-2H3.

What are the key properties of 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one?

13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one has a molecular weight of 509.59 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one is sourced from PubChem (CID 155702253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).