[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone

C23H23ClFNO3 — CID 110144070

IUPAC[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H23ClFNO3/c24-16-5-8-20-18(14-16)21-19(2-1-13-28-21)23(29-20)9-11-26(12-10-23)22(27)15-3-6-17(25)7-4-15/h3-8,14,19,21H,1-2,9-13H2/t19-,21+/m0/s1
InChIKeyBQYSVVDJMOPHIO-PZJWPPBQSA-N
MW415.89 g/mol
LogP5.01
Rot. Bonds1

About [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone

[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone (PubChem CID 110144070) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone
PubChem CID110144070
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Name[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H23ClFNO3/c24-16-5-8-20-18(14-16)21-19(2-1-13-28-21)23(29-20)9-11-26(12-10-23)22(27)15-3-6-17(25)7-4-15/h3-8,14,19,21H,1-2,9-13H2/t19-,21+/m0/s1
InChIKeyBQYSVVDJMOPHIO-PZJWPPBQSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone (CID 110144070) is [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone?
The InChIKey is BQYSVVDJMOPHIO-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c24-16-5-8-20-18(14-16)21-19(2-1-13-28-21)23(29-20)9-11-26(12-10-23)22(27)15-3-6-17(25)7-4-15/h3-8,14,19,21H,1-2,9-13H2/t19-,21+/m0/s1.
What are the key properties of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone?
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone has a molecular weight of 415.89 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 110144070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).