1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol

C22H33FN2O — CID 143435521

IUPAC1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol
SMILESCNCC(O)C(c1cccc(F)c1)N1C/C=C\C/C=C\CC(C(C)C)C1
InChIInChI=1S/C22H33FN2O/c1-17(2)19-10-7-5-4-6-8-13-25(16-19)22(21(26)15-24-3)18-11-9-12-20(23)14-18/h5-9,11-12,14,17,19,21-22,24,26H,4,10,13,15-16H2,1-3H3/b7-5-,8-6-
InChIKeyYSEBLXPCZIVAQC-SFECMWDFSA-N
MW360.52 g/mol
LogP3.93
Rot. Bonds6

About 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol

1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol (PubChem CID 143435521) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol
PubChem CID143435521
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol
SMILESCNCC(O)C(c1cccc(F)c1)N1C/C=C\C/C=C\CC(C(C)C)C1
InChIInChI=1S/C22H33FN2O/c1-17(2)19-10-7-5-4-6-8-13-25(16-19)22(21(26)15-24-3)18-11-9-12-20(23)14-18/h5-9,11-12,14,17,19,21-22,24,26H,4,10,13,15-16H2,1-3H3/b7-5-,8-6-
InChIKeyYSEBLXPCZIVAQC-SFECMWDFSA-N
XLogP3.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139783
1-(3-fluorophenyl)-3-(methylamino)-1-(7-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11616644
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
1-(3-fluorophenyl)-3-(methylamino)-1-(5-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11652581
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45139964
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
1-(3-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65424185
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
CID 69158370
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[3-(2-propan-2-yloxyphenyl)indol-1-yl]propan-2-ol;methane;sulfane
CID 160611906

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol?
The IUPAC name of 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol (CID 143435521) is 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol is CNCC(O)C(c1cccc(F)c1)N1C/C=C\C/C=C\CC(C(C)C)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol?
The InChIKey is YSEBLXPCZIVAQC-SFECMWDFSA-N. The full InChI is InChI=1S/C22H33FN2O/c1-17(2)19-10-7-5-4-6-8-13-25(16-19)22(21(26)15-24-3)18-11-9-12-20(23)14-18/h5-9,11-12,14,17,19,21-22,24,26H,4,10,13,15-16H2,1-3H3/b7-5-,8-6-.
What are the key properties of 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol?
1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol has a molecular weight of 360.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(methylamino)-1-[(5Z,8Z)-3-propan-2-yl-3,4,7,10-tetrahydro-2H-azecin-1-yl]propan-2-ol is sourced from PubChem (CID 143435521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).