(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone

C20H22F3N3O2 — CID 167837735

IUPAC(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CC2(C(F)(F)F)N=N2)C1)C1(c2ccccc2)CC2(COC2)C1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)19(24-25-19)8-14-6-7-26(9-14)16(27)18(15-4-2-1-3-5-15)10-17(11-18)12-28-13-17/h1-5,14H,6-13H2
InChIKeyHVAYEWIMKQFALO-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.70
Rot. Bonds4

About (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone

(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 167837735) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID167837735
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CC2(C(F)(F)F)N=N2)C1)C1(c2ccccc2)CC2(COC2)C1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)19(24-25-19)8-14-6-7-26(9-14)16(27)18(15-4-2-1-3-5-15)10-17(11-18)12-28-13-17/h1-5,14H,6-13H2
InChIKeyHVAYEWIMKQFALO-UHFFFAOYSA-N
XLogP3.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone (CID 167837735) is (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone is O=C(N1CCC(CC2(C(F)(F)F)N=N2)C1)C1(c2ccccc2)CC2(COC2)C1.
What is the InChIKey of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HVAYEWIMKQFALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)19(24-25-19)8-14-6-7-26(9-14)16(27)18(15-4-2-1-3-5-15)10-17(11-18)12-28-13-17/h1-5,14H,6-13H2.
What are the key properties of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone?
(6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)-[3-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167837735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).