3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

C24H30FN3O — CID 67307396

IUPAC3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESCc1ccccc1CN1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C24H30FN3O/c1-17-4-2-3-5-18(17)14-27-15-21-20(22(21)16-27)13-26-19-6-7-24(23(25)12-19)28-8-10-29-11-9-28/h2-7,12,20-22,26H,8-11,13-16H2,1H3
InChIKeyWDGFTIVDAFCJDP-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.76
Rot. Bonds6

About 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (PubChem CID 67307396) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
PubChem CID67307396
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESCc1ccccc1CN1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C24H30FN3O/c1-17-4-2-3-5-18(17)14-27-15-21-20(22(21)16-27)13-26-19-6-7-24(23(25)12-19)28-8-10-29-11-9-28/h2-7,12,20-22,26H,8-11,13-16H2,1H3
InChIKeyWDGFTIVDAFCJDP-UHFFFAOYSA-N
XLogP3.76
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.76
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 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (CID 67307396) is 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is Cc1ccccc1CN1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1.
What is the InChIKey of 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is WDGFTIVDAFCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-17-4-2-3-5-18(17)14-27-15-21-20(22(21)16-27)13-26-19-6-7-24(23(25)12-19)28-8-10-29-11-9-28/h2-7,12,20-22,26H,8-11,13-16H2,1H3.
What are the key properties of 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?
3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 395.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 67307396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).