3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline

C21H26FN3OS — CID 69039009

IUPAC3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
SMILESFc1cc(NCC2C3CN(Cc4cccs4)CC23)ccc1N1CCOCC1
InChIInChI=1S/C21H26FN3OS/c22-20-10-15(3-4-21(20)25-5-7-26-8-6-25)23-11-17-18-13-24(14-19(17)18)12-16-2-1-9-27-16/h1-4,9-10,17-19,23H,5-8,11-14H2
InChIKeyNAHNJQAVKDRPEJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.51
Rot. Bonds6

About 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline

3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline (PubChem CID 69039009) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
PubChem CID69039009
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
SMILESFc1cc(NCC2C3CN(Cc4cccs4)CC23)ccc1N1CCOCC1
InChIInChI=1S/C21H26FN3OS/c22-20-10-15(3-4-21(20)25-5-7-26-8-6-25)23-11-17-18-13-24(14-19(17)18)12-16-2-1-9-27-16/h1-4,9-10,17-19,23H,5-8,11-14H2
InChIKeyNAHNJQAVKDRPEJ-UHFFFAOYSA-N
XLogP3.51
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline (CID 69039009) is 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline is Fc1cc(NCC2C3CN(Cc4cccs4)CC23)ccc1N1CCOCC1.
What is the InChIKey of 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The InChIKey is NAHNJQAVKDRPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c22-20-10-15(3-4-21(20)25-5-7-26-8-6-25)23-11-17-18-13-24(14-19(17)18)12-16-2-1-9-27-16/h1-4,9-10,17-19,23H,5-8,11-14H2.
What are the key properties of 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline has a molecular weight of 387.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline is sourced from PubChem (CID 69039009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).