1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]

C29H31F2NO3 — CID 13216782

IUPAC1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
SMILESCC1Oc2ccccc2COC12CCN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H31F2NO3/c1-21-29(34-20-24-4-2-3-5-27(24)35-21)14-16-32(17-15-29)18-19-33-28(22-6-10-25(30)11-7-22)23-8-12-26(31)13-9-23/h2-13,21,28H,14-20H2,1H3
InChIKeyBDJOOUUEPJTJRI-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.90
Rot. Bonds6

About 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]

1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] (PubChem CID 13216782) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine].

Molecular Properties

Compound Name1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
PubChem CID13216782
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
SMILESCC1Oc2ccccc2COC12CCN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H31F2NO3/c1-21-29(34-20-24-4-2-3-5-27(24)35-21)14-16-32(17-15-29)18-19-33-28(22-6-10-25(30)11-7-22)23-8-12-26(31)13-9-23/h2-13,21,28H,14-20H2,1H3
InChIKeyBDJOOUUEPJTJRI-UHFFFAOYSA-N
XLogP5.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The IUPAC name of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] (CID 13216782) is 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine].
What is the SMILES notation for 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The canonical SMILES for 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] is CC1Oc2ccccc2COC12CCN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The InChIKey is BDJOOUUEPJTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-21-29(34-20-24-4-2-3-5-27(24)35-21)14-16-32(17-15-29)18-19-33-28(22-6-10-25(30)11-7-22)23-8-12-26(31)13-9-23/h2-13,21,28H,14-20H2,1H3.
What are the key properties of 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] has a molecular weight of 479.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] is sourced from PubChem (CID 13216782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).