17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine

C26H22FN3O — CID 134148653

IUPAC17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESNc1c2c(cc3c1C(c1ccc(F)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2
InChIInChI=1S/C26H22FN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30)
InChIKeyOETCXUOEVYMOGV-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.96
Rot. Bonds2

About 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine

17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine (PubChem CID 134148653) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine.

Molecular Properties

Compound Name17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
PubChem CID134148653
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESNc1c2c(cc3c1C(c1ccc(F)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2
InChIInChI=1S/C26H22FN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30)
InChIKeyOETCXUOEVYMOGV-UHFFFAOYSA-N
XLogP5.96
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine 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 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The IUPAC name of 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine (CID 134148653) is 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine.
What is the SMILES notation for 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The canonical SMILES for 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine is Nc1c2c(cc3c1C(c1ccc(F)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2.
What is the InChIKey of 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The InChIKey is OETCXUOEVYMOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30).
What are the key properties of 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine has a molecular weight of 411.48 g/mol, XLogP of 5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine is sourced from PubChem (CID 134148653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).