1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine

C29H30FNO4S — CID 44590100

IUPAC1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIInChI=1S/C29H30FNO4S/c1-36(32,33)25-11-6-21(7-12-25)26-14-18-35-28-20-23(30)8-13-27(28)29(26)22-4-9-24(10-5-22)34-19-17-31-15-2-3-16-31/h4-13,20H,2-3,14-19H2,1H3
InChIKeyRCFINIDYFAQFJK-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.45
Rot. Bonds7

About 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 44590100) has the molecular formula C29H30FNO4S and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
PubChem CID44590100
Molecular FormulaC29H30FNO4S
Molecular Weight507.63 g/mol
Exact Mass507.19
IUPAC Name1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIInChI=1S/C29H30FNO4S/c1-36(32,33)25-11-6-21(7-12-25)26-14-18-35-28-20-23(30)8-13-27(28)29(26)22-4-9-24(10-5-22)34-19-17-31-15-2-3-16-31/h4-13,20H,2-3,14-19H2,1H3
InChIKeyRCFINIDYFAQFJK-UHFFFAOYSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine (CID 44590100) is 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine is CS(=O)(=O)c1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1.
What is the InChIKey of 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is RCFINIDYFAQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4S/c1-36(32,33)25-11-6-21(7-12-25)26-14-18-35-28-20-23(30)8-13-27(28)29(26)22-4-9-24(10-5-22)34-19-17-31-15-2-3-16-31/h4-13,20H,2-3,14-19H2,1H3.
What are the key properties of 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 507.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[8-fluoro-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 44590100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).