4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine

C29H38F2N2O — CID 139483212

IUPAC4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine
SMILESCC(C)(C)c1ccc(F)c(N2CC3C(C2)C3CC(C)(C)c2ccc(F)c(N3CCOCC3)c2)c1
InChIInChI=1S/C29H38F2N2O/c1-28(2,3)19-6-8-25(31)27(14-19)33-17-22-21(23(22)18-33)16-29(4,5)20-7-9-24(30)26(15-20)32-10-12-34-13-11-32/h6-9,14-15,21-23H,10-13,16-18H2,1-5H3
InChIKeyVBRAKCPRFQONAX-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.15
Rot. Bonds5

About 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine

4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine (PubChem CID 139483212) has the molecular formula C29H38F2N2O and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine
PubChem CID139483212
Molecular FormulaC29H38F2N2O
Molecular Weight468.63 g/mol
Exact Mass468.30
IUPAC Name4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine
SMILESCC(C)(C)c1ccc(F)c(N2CC3C(C2)C3CC(C)(C)c2ccc(F)c(N3CCOCC3)c2)c1
InChIInChI=1S/C29H38F2N2O/c1-28(2,3)19-6-8-25(31)27(14-19)33-17-22-21(23(22)18-33)16-29(4,5)20-7-9-24(30)26(15-20)32-10-12-34-13-11-32/h6-9,14-15,21-23H,10-13,16-18H2,1-5H3
InChIKeyVBRAKCPRFQONAX-UHFFFAOYSA-N
XLogP6.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine?
The IUPAC name of 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine (CID 139483212) is 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine.
What is the SMILES notation for 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine?
The canonical SMILES for 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine is CC(C)(C)c1ccc(F)c(N2CC3C(C2)C3CC(C)(C)c2ccc(F)c(N3CCOCC3)c2)c1.
What is the InChIKey of 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine?
The InChIKey is VBRAKCPRFQONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O/c1-28(2,3)19-6-8-25(31)27(14-19)33-17-22-21(23(22)18-33)16-29(4,5)20-7-9-24(30)26(15-20)32-10-12-34-13-11-32/h6-9,14-15,21-23H,10-13,16-18H2,1-5H3.
What are the key properties of 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine?
4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine has a molecular weight of 468.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[3-(5-tert-butyl-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropan-2-yl]-2-fluorophenyl]morpholine is sourced from PubChem (CID 139483212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).