2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol

C21H20FN3O — CID 139221339

IUPAC2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol
SMILESOCCNc1nc(-c2ccc(F)cc2)nc2c1CCCc1ccccc1-2
InChIInChI=1S/C21H20FN3O/c22-16-10-8-15(9-11-16)20-24-19-17-6-2-1-4-14(17)5-3-7-18(19)21(25-20)23-12-13-26/h1-2,4,6,8-11,26H,3,5,7,12-13H2,(H,23,24,25)
InChIKeyHVYWVTGZFUIUIQ-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.84
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol

2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol (PubChem CID 139221339) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol
PubChem CID139221339
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol
SMILESOCCNc1nc(-c2ccc(F)cc2)nc2c1CCCc1ccccc1-2
InChIInChI=1S/C21H20FN3O/c22-16-10-8-15(9-11-16)20-24-19-17-6-2-1-4-14(17)5-3-7-18(19)21(25-20)23-12-13-26/h1-2,4,6,8-11,26H,3,5,7,12-13H2,(H,23,24,25)
InChIKeyHVYWVTGZFUIUIQ-UHFFFAOYSA-N
XLogP3.84
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol (CID 139221339) is 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol is OCCNc1nc(-c2ccc(F)cc2)nc2c1CCCc1ccccc1-2.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol?
The InChIKey is HVYWVTGZFUIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-16-10-8-15(9-11-16)20-24-19-17-6-2-1-4-14(17)5-3-7-18(19)21(25-20)23-12-13-26/h1-2,4,6,8-11,26H,3,5,7,12-13H2,(H,23,24,25).
What are the key properties of 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol?
2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol has a molecular weight of 349.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl]amino]ethanol is sourced from PubChem (CID 139221339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).