[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone

C25H21FO5 — CID 1181808

IUPAC[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H21FO5/c26-18-8-10-20(30-15-16-5-2-1-3-6-16)19(14-18)23(27)25-24(31-25)17-7-9-21-22(13-17)29-12-4-11-28-21/h1-3,5-10,13-14,24-25H,4,11-12,15H2/t24-,25+/m0/s1
InChIKeyBCMDGXDRJCDIAR-LOSJGSFVSA-N
MW420.44 g/mol
LogP4.89
Rot. Bonds6

About [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone

[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone (PubChem CID 1181808) has the molecular formula C25H21FO5 and a molecular weight of 420.44 g/mol. Its IUPAC name is [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
PubChem CID1181808
Molecular FormulaC25H21FO5
Molecular Weight420.44 g/mol
Exact Mass420.14
IUPAC Name[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H21FO5/c26-18-8-10-20(30-15-16-5-2-1-3-6-16)19(14-18)23(27)25-24(31-25)17-7-9-21-22(13-17)29-12-4-11-28-21/h1-3,5-10,13-14,24-25H,4,11-12,15H2/t24-,25+/m0/s1
InChIKeyBCMDGXDRJCDIAR-LOSJGSFVSA-N
XLogP4.89
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone?
The IUPAC name of [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone (CID 1181808) is [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone is O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone?
The InChIKey is BCMDGXDRJCDIAR-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H21FO5/c26-18-8-10-20(30-15-16-5-2-1-3-6-16)19(14-18)23(27)25-24(31-25)17-7-9-21-22(13-17)29-12-4-11-28-21/h1-3,5-10,13-14,24-25H,4,11-12,15H2/t24-,25+/m0/s1.
What are the key properties of [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone?
[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone has a molecular weight of 420.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 1181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).