1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide

C21H21F3MnN4O2 — CID 170958584

IUPAC1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide
SMILESCOC1CCN(C2[CH-]c3ccccc3OC2)C1.FC(F)(F)n1nc2[c-]cccc2n1.[Mn+2]
InChIInChI=1S/C14H18NO2.C7H3F3N3.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;8-7(9,10)13-11-5-3-1-2-4-6(5)12-13;/h2-5,8,12-13H,6-7,9-10H2,1H3;1-3H;/q2*-1;+2
InChIKeyDYYJEOMNNOVHJO-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.43
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide

1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide (PubChem CID 170958584) has the molecular formula C21H21F3MnN4O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide
PubChem CID170958584
Molecular FormulaC21H21F3MnN4O2
Molecular Weight473.36 g/mol
Exact Mass473.10
IUPAC Name1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide
SMILESCOC1CCN(C2[CH-]c3ccccc3OC2)C1.FC(F)(F)n1nc2[c-]cccc2n1.[Mn+2]
InChIInChI=1S/C14H18NO2.C7H3F3N3.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;8-7(9,10)13-11-5-3-1-2-4-6(5)12-13;/h2-5,8,12-13H,6-7,9-10H2,1H3;1-3H;/q2*-1;+2
InChIKeyDYYJEOMNNOVHJO-UHFFFAOYSA-N
XLogP3.43
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide
CID 170958632
(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]pyrrolidine-3-carbonitrile;manganese(2+);2-(trifluoromethyl)-1,4-dihydroindol-4-ide
CID 170958458
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)indazol-4-amine
CID 170958746
3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103532291
3-(3-methoxypyrrolidin-1-yl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 103532266
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958433
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958608
2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
CID 170958443
(3S)-3-methoxy-1-(oxetan-3-yl)pyrrolidine
CID 118553663
1-(3,4-dihydro-2H-chromen-3-yl)-3-methoxyazetidine
CID 163236275
6-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838242
3-[[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 129107590

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide (CID 170958584) is 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide is COC1CCN(C2[CH-]c3ccccc3OC2)C1.FC(F)(F)n1nc2[c-]cccc2n1.[Mn+2].
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide?
The InChIKey is DYYJEOMNNOVHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO2.C7H3F3N3.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;8-7(9,10)13-11-5-3-1-2-4-6(5)12-13;/h2-5,8,12-13H,6-7,9-10H2,1H3;1-3H;/q2*-1;+2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide?
1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide has a molecular weight of 473.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-id-3-yl)-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-4H-benzotriazol-4-ide is sourced from PubChem (CID 170958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).