9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30FN3O2 — CID 155921750

IUPAC9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)COC1c3cc(F)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30FN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-10-16(24)4-5-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26)
InChIKeyKHQVMLDUIZSQBJ-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.39
Rot. Bonds2

About 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921750) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921750
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)COC1c3cc(F)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30FN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-10-16(24)4-5-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26)
InChIKeyKHQVMLDUIZSQBJ-UHFFFAOYSA-N
XLogP4.39
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921750) is 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cc1[nH]cnc1CN1CCC2(CC1)COC1c3cc(F)ccc3OC(C)(C)C1C2.
What is the InChIKey of 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is KHQVMLDUIZSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-10-16(24)4-5-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26).
What are the key properties of 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 399.51 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).