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

C23H28ClF2NO3 — CID 110144294

IUPAC[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H28ClF2NO3/c24-16-3-4-19-17(14-16)20-18(2-1-13-29-20)22(30-19)9-11-27(12-10-22)21(28)15-5-7-23(25,26)8-6-15/h3-4,14-15,18,20H,1-2,5-13H2/t18-,20+/m0/s1
InChIKeyDHRKNDSJKXPCTE-AZUAARDMSA-N
MW439.93 g/mol
LogP5.39
Rot. Bonds1

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

[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 110144294) has the molecular formula C23H28ClF2NO3 and a molecular weight of 439.93 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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone
PubChem CID110144294
Molecular FormulaC23H28ClF2NO3
Molecular Weight439.93 g/mol
Exact Mass439.17
IUPAC Name[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H28ClF2NO3/c24-16-3-4-19-17(14-16)20-18(2-1-13-29-20)22(30-19)9-11-27(12-10-22)21(28)15-5-7-23(25,26)8-6-15/h3-4,14-15,18,20H,1-2,5-13H2/t18-,20+/m0/s1
InChIKeyDHRKNDSJKXPCTE-AZUAARDMSA-N
XLogP5.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.93
LogP ≤ 55.39
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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone (CID 110144294) is [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)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]-(4,4-difluorocyclohexyl)methanone is O=C(C1CCC(F)(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]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is DHRKNDSJKXPCTE-AZUAARDMSA-N. The full InChI is InChI=1S/C23H28ClF2NO3/c24-16-3-4-19-17(14-16)20-18(2-1-13-29-20)22(30-19)9-11-27(12-10-22)21(28)15-5-7-23(25,26)8-6-15/h3-4,14-15,18,20H,1-2,5-13H2/t18-,20+/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]-(4,4-difluorocyclohexyl)methanone?
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 439.93 g/mol, XLogP of 5.39, 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]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 110144294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).