[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone

C24H31F2NO4 — CID 110144126

IUPAC[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCOc1cccc2c1OC1(CCN(C(=O)C3CCC(F)(F)CC3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C24H31F2NO4/c1-29-19-6-2-4-17-20-18(5-3-15-30-20)23(31-21(17)19)11-13-27(14-12-23)22(28)16-7-9-24(25,26)10-8-16/h2,4,6,16,18,20H,3,5,7-15H2,1H3/t18-,20+/m0/s1
InChIKeyQJUFIQGFNJCELX-AZUAARDMSA-N
MW435.51 g/mol
LogP4.74
Rot. Bonds2

About [(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone

[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 110144126) has the molecular formula C24H31F2NO4 and a molecular weight of 435.51 g/mol. Its IUPAC name is [(4aS,10bS)-7-methoxyspiro[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)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID110144126
Molecular FormulaC24H31F2NO4
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCOc1cccc2c1OC1(CCN(C(=O)C3CCC(F)(F)CC3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C24H31F2NO4/c1-29-19-6-2-4-17-20-18(5-3-15-30-20)23(31-21(17)19)11-13-27(14-12-23)22(28)16-7-9-24(25,26)10-8-16/h2,4,6,16,18,20H,3,5,7-15H2,1H3/t18-,20+/m0/s1
InChIKeyQJUFIQGFNJCELX-AZUAARDMSA-N
XLogP4.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,10bS)-7-methoxyspiro[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)-7-methoxyspiro[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)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone (CID 110144126) is [(4aS,10bS)-7-methoxyspiro[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)-7-methoxyspiro[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)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone is COc1cccc2c1OC1(CCN(C(=O)C3CCC(F)(F)CC3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of [(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is QJUFIQGFNJCELX-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31F2NO4/c1-29-19-6-2-4-17-20-18(5-3-15-30-20)23(31-21(17)19)11-13-27(14-12-23)22(28)16-7-9-24(25,26)10-8-16/h2,4,6,16,18,20H,3,5,7-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of [(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone?
[(4aS,10bS)-7-methoxyspiro[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 435.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-7-methoxyspiro[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 110144126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).