6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine

C26H26FN5O — CID 89457591

IUPAC6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine
SMILESCc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(N)ccc1-2
InChIInChI=1S/C26H26FN5O/c1-17-3-9-23-22-10-6-19(28)14-24(22)26(31(2)25(23)13-17)18-4-7-21(8-5-18)33-16-20-15-32(12-11-27)30-29-20/h3-10,13-15,26H,11-12,16,28H2,1-2H3
InChIKeyNXADLSBKEXUOQJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.92
Rot. Bonds6

About 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine

6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine (PubChem CID 89457591) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine.

Molecular Properties

Compound Name6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine
PubChem CID89457591
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine
SMILESCc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(N)ccc1-2
InChIInChI=1S/C26H26FN5O/c1-17-3-9-23-22-10-6-19(28)14-24(22)26(31(2)25(23)13-17)18-4-7-21(8-5-18)33-16-20-15-32(12-11-27)30-29-20/h3-10,13-15,26H,11-12,16,28H2,1-2H3
InChIKeyNXADLSBKEXUOQJ-UHFFFAOYSA-N
XLogP4.92
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine?
The IUPAC name of 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine (CID 89457591) is 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine.
What is the SMILES notation for 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine?
The canonical SMILES for 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine is Cc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(N)ccc1-2.
What is the InChIKey of 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine?
The InChIKey is NXADLSBKEXUOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-3-9-23-22-10-6-19(28)14-24(22)26(31(2)25(23)13-17)18-4-7-21(8-5-18)33-16-20-15-32(12-11-27)30-29-20/h3-10,13-15,26H,11-12,16,28H2,1-2H3.
What are the key properties of 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine?
6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine has a molecular weight of 443.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine is sourced from PubChem (CID 89457591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).