1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone

C24H29ClFN3O3 — CID 155921748

IUPAC1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(CF)c4)CC3)CC21
InChIInChI=1S/C24H29ClFN3O3/c1-23(2)19-10-24(14-31-22(19)18-9-16(25)3-4-20(18)32-23)5-7-29(8-6-24)21(30)13-28-12-17(11-26)27-15-28/h3-4,9,12,15,19,22H,5-8,10-11,13-14H2,1-2H3
InChIKeyORXKWKSKILESIX-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.56
Rot. Bonds3

About 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone

1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone (PubChem CID 155921748) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone
PubChem CID155921748
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(CF)c4)CC3)CC21
InChIInChI=1S/C24H29ClFN3O3/c1-23(2)19-10-24(14-31-22(19)18-9-16(25)3-4-20(18)32-23)5-7-29(8-6-24)21(30)13-28-12-17(11-26)27-15-28/h3-4,9,12,15,19,22H,5-8,10-11,13-14H2,1-2H3
InChIKeyORXKWKSKILESIX-UHFFFAOYSA-N
XLogP4.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone?
The IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone (CID 155921748) is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone?
The canonical SMILES for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(CF)c4)CC3)CC21.
What is the InChIKey of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone?
The InChIKey is ORXKWKSKILESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c1-23(2)19-10-24(14-31-22(19)18-9-16(25)3-4-20(18)32-23)5-7-29(8-6-24)21(30)13-28-12-17(11-26)27-15-28/h3-4,9,12,15,19,22H,5-8,10-11,13-14H2,1-2H3.
What are the key properties of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone?
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone has a molecular weight of 461.97 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(fluoromethyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 155921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).