2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine

C23H17F3N6O2 — CID 138583691

IUPAC2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(Nc4c(N)cccc4F)nc3n3ccnc23)c1F
InChIInChI=1S/C23H17F3N6O2/c1-33-15-9-16(34-2)19(26)17(18(15)25)12-8-11-10-29-23(30-20-13(24)4-3-5-14(20)27)31-21(11)32-7-6-28-22(12)32/h3-10H,27H2,1-2H3,(H,29,30,31)
InChIKeyUGJWIEQFZGOJBD-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.70
Rot. Bonds5

About 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine

2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine (PubChem CID 138583691) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine
PubChem CID138583691
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(Nc4c(N)cccc4F)nc3n3ccnc23)c1F
InChIInChI=1S/C23H17F3N6O2/c1-33-15-9-16(34-2)19(26)17(18(15)25)12-8-11-10-29-23(30-20-13(24)4-3-5-14(20)27)31-21(11)32-7-6-28-22(12)32/h3-10H,27H2,1-2H3,(H,29,30,31)
InChIKeyUGJWIEQFZGOJBD-UHFFFAOYSA-N
XLogP4.70
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine (CID 138583691) is 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine is COc1cc(OC)c(F)c(-c2cc3cnc(Nc4c(N)cccc4F)nc3n3ccnc23)c1F.
What is the InChIKey of 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine?
The InChIKey is UGJWIEQFZGOJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c1-33-15-9-16(34-2)19(26)17(18(15)25)12-8-11-10-29-23(30-20-13(24)4-3-5-14(20)27)31-21(11)32-7-6-28-22(12)32/h3-10H,27H2,1-2H3,(H,29,30,31).
What are the key properties of 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine?
2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine has a molecular weight of 466.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 138583691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).