N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline

C23H34FN3O — CID 69039024

IUPACN-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
SMILESFc1cc(NCC2C3CN(CC4CCCCC4)CC23)ccc1N1CCOCC1
InChIInChI=1S/C23H34FN3O/c24-22-12-18(6-7-23(22)27-8-10-28-11-9-27)25-13-19-20-15-26(16-21(19)20)14-17-4-2-1-3-5-17/h6-7,12,17,19-21,25H,1-5,8-11,13-16H2
InChIKeyBQEDVGPOJMIIRG-UHFFFAOYSA-N
MW387.54 g/mol
LogP3.83
Rot. Bonds6

About N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline

N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline (PubChem CID 69039024) has the molecular formula C23H34FN3O and a molecular weight of 387.54 g/mol. Its IUPAC name is N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
PubChem CID69039024
Molecular FormulaC23H34FN3O
Molecular Weight387.54 g/mol
Exact Mass387.27
IUPAC NameN-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
SMILESFc1cc(NCC2C3CN(CC4CCCCC4)CC23)ccc1N1CCOCC1
InChIInChI=1S/C23H34FN3O/c24-22-12-18(6-7-23(22)27-8-10-28-11-9-27)25-13-19-20-15-26(16-21(19)20)14-17-4-2-1-3-5-17/h6-7,12,17,19-21,25H,1-5,8-11,13-16H2
InChIKeyBQEDVGPOJMIIRG-UHFFFAOYSA-N
XLogP3.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The IUPAC name of N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline (CID 69039024) is N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline is Fc1cc(NCC2C3CN(CC4CCCCC4)CC23)ccc1N1CCOCC1.
What is the InChIKey of N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The InChIKey is BQEDVGPOJMIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O/c24-22-12-18(6-7-23(22)27-8-10-28-11-9-27)25-13-19-20-15-26(16-21(19)20)14-17-4-2-1-3-5-17/h6-7,12,17,19-21,25H,1-5,8-11,13-16H2.
What are the key properties of N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline has a molecular weight of 387.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline is sourced from PubChem (CID 69039024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).