(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C20H19F3N2O3 — CID 90851253

IUPAC(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)13-3-4-14(24-5-7-28-8-6-24)15(10-13)25-18(26)16-11-1-2-12(9-11)17(16)19(25)27/h1-4,10-12,26-27H,5-9H2/t11-,12+
InChIKeyNHJUOAWYRRVOIH-TXEJJXNPSA-N
MW392.38 g/mol
LogP3.88
Rot. Bonds2

About (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90851253) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90851253
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)13-3-4-14(24-5-7-28-8-6-24)15(10-13)25-18(26)16-11-1-2-12(9-11)17(16)19(25)27/h1-4,10-12,26-27H,5-9H2/t11-,12+
InChIKeyNHJUOAWYRRVOIH-TXEJJXNPSA-N
XLogP3.88
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54255347
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
(1S,7R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90917925
(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90951958
8-Phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90985846
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91248577
8-Methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91398841
N-[2-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-(trifluoromethyl)phenyl]acetamide
CID 91486474
(7R)-4-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53956877
4-[2-Hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53956878
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
CID 53984345
(7R)-4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54247051

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90851253) is (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NHJUOAWYRRVOIH-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)13-3-4-14(24-5-7-28-8-6-24)15(10-13)25-18(26)16-11-1-2-12(9-11)17(16)19(25)27/h1-4,10-12,26-27H,5-9H2/t11-,12+.
What are the key properties of (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 392.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90851253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).