1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]

C31H34ClF2NO2 — CID 13476130

IUPAC1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
SMILESCC1Oc2ccc(Cl)cc2COC12CCN(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H34ClF2NO2/c1-22-31(36-21-25-20-26(32)9-14-30(25)37-22)15-18-35(19-16-31)17-3-2-4-29(23-5-10-27(33)11-6-23)24-7-12-28(34)13-8-24/h5-14,20,22,29H,2-4,15-19,21H2,1H3
InChIKeyPRXRBYJMPHFIPR-UHFFFAOYSA-N
MW526.07 g/mol
LogP7.75
Rot. Bonds7

About 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]

1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] (PubChem CID 13476130) has the molecular formula C31H34ClF2NO2 and a molecular weight of 526.07 g/mol. Its IUPAC name is 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine].

Molecular Properties

Compound Name1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
PubChem CID13476130
Molecular FormulaC31H34ClF2NO2
Molecular Weight526.07 g/mol
Exact Mass525.22
IUPAC Name1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
SMILESCC1Oc2ccc(Cl)cc2COC12CCN(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C31H34ClF2NO2/c1-22-31(36-21-25-20-26(32)9-14-30(25)37-22)15-18-35(19-16-31)17-3-2-4-29(23-5-10-27(33)11-6-23)24-7-12-28(34)13-8-24/h5-14,20,22,29H,2-4,15-19,21H2,1H3
InChIKeyPRXRBYJMPHFIPR-UHFFFAOYSA-N
XLogP7.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The IUPAC name of 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] (CID 13476130) is 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine].
What is the SMILES notation for 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The canonical SMILES for 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] is CC1Oc2ccc(Cl)cc2COC12CCN(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
The InChIKey is PRXRBYJMPHFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2NO2/c1-22-31(36-21-25-20-26(32)9-14-30(25)37-22)15-18-35(19-16-31)17-3-2-4-29(23-5-10-27(33)11-6-23)24-7-12-28(34)13-8-24/h5-14,20,22,29H,2-4,15-19,21H2,1H3.
What are the key properties of 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]?
1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] has a molecular weight of 526.07 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5,5-bis(4-fluorophenyl)pentyl]-7-chloro-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine] is sourced from PubChem (CID 13476130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).