3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline

C26H34FN3O4 — CID 69037340

IUPAC3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
SMILESCOc1cc(CN2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)cc(OC)c1OC
InChIInChI=1S/C26H34FN3O4/c1-31-24-10-17(11-25(32-2)26(24)33-3)14-29-15-20-19(21(20)16-29)13-28-18-4-5-23(22(27)12-18)30-6-8-34-9-7-30/h4-5,10-12,19-21,28H,6-9,13-16H2,1-3H3
InChIKeyABZZDCRFMZKNOE-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.48
Rot. Bonds9

About 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline

3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline (PubChem CID 69037340) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
PubChem CID69037340
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
SMILESCOc1cc(CN2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)cc(OC)c1OC
InChIInChI=1S/C26H34FN3O4/c1-31-24-10-17(11-25(32-2)26(24)33-3)14-29-15-20-19(21(20)16-29)13-28-18-4-5-23(22(27)12-18)30-6-8-34-9-7-30/h4-5,10-12,19-21,28H,6-9,13-16H2,1-3H3
InChIKeyABZZDCRFMZKNOE-UHFFFAOYSA-N
XLogP3.48
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 67307396
3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
CID 69039009
N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69039024
1-[[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]cyclohexan-1-ol
CID 69035571
3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69088627
(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 69038632
3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
CID 123224004
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
3-fluoro-N-[[3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylbenzamide
CID 69034832
3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69037810
N-(2,2-dimethoxyethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 66700439
N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69033986

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The IUPAC name of 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline (CID 69037340) is 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline is COc1cc(CN2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)cc(OC)c1OC.
What is the InChIKey of 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
The InChIKey is ABZZDCRFMZKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-31-24-10-17(11-25(32-2)26(24)33-3)14-29-15-20-19(21(20)16-29)13-28-18-4-5-23(22(27)12-18)30-6-8-34-9-7-30/h4-5,10-12,19-21,28H,6-9,13-16H2,1-3H3.
What are the key properties of 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline?
3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline has a molecular weight of 471.57 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-morpholin-4-yl-N-[[3-[(3,4,5-trimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline is sourced from PubChem (CID 69037340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).