9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30FN3O2 — CID 155921762

IUPAC9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(F)cc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21
InChIInChI=1S/C23H30FN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-13-17(24)3-4-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3
InChIKeyIWLSKWJNVLJIIB-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.05
Rot. Bonds3

About 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921762) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921762
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(F)cc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21
InChIInChI=1S/C23H30FN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-13-17(24)3-4-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3
InChIKeyIWLSKWJNVLJIIB-UHFFFAOYSA-N
XLogP4.05
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

1-[4-(2-biphenylyloxy)butyl]-1H-imidazole
CID 4998739
US10807993, Example 2
CID 155921736
US10807993, Example 43
CID 155921764
6a,7,10,10a-Tetrahydro-3-[5-(1H-imidazol-1-yl)-1,1-dimethylpentyl]-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol
CID 91746136
1-[5-(2-Tert-butylphenoxy)pentyl]imidazole
CID 3743685
US10807993, Example 16
CID 155921748
US10807993, Example 21
CID 155921750
US10807993, Example 31
CID 155921756
US10807993, Example 52
CID 155921766
US10807993, Example 1
CID 139525996
US10807993, Example 38
CID 149052264
US10807993, Example 49
CID 153166870

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921762) is 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CC1(C)Oc2ccc(F)cc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21.
What is the InChIKey of 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is IWLSKWJNVLJIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-13-17(24)3-4-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 399.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).