benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H24FNO5 — CID 171967444

IUPACbenzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCOc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C23H24FNO5/c1-27-15-30-20-7-8-21(22(24)11-20)17-9-18-13-28-14-19(10-17)25(18)23(26)29-12-16-5-3-2-4-6-16/h2-9,11,18-19H,10,12-15H2,1H3
InChIKeyVEWPVTNYIDOTJL-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.00
Rot. Bonds6

About benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967444) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967444
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Namebenzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCOCOc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C23H24FNO5/c1-27-15-30-20-7-8-21(22(24)11-20)17-9-18-13-28-14-19(10-17)25(18)23(26)29-12-16-5-3-2-4-6-16/h2-9,11,18-19H,10,12-15H2,1H3
InChIKeyVEWPVTNYIDOTJL-UHFFFAOYSA-N
XLogP4.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 7-(4,5-difluoro-2-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967986
benzyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969037
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967558
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(3-ethoxy-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967971
benzyl 7-(2-cyano-3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968368
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969506
benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967995

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967444) is benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COCOc1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VEWPVTNYIDOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-27-15-30-20-7-8-21(22(24)11-20)17-9-18-13-28-14-19(10-17)25(18)23(26)29-12-16-5-3-2-4-6-16/h2-9,11,18-19H,10,12-15H2,1H3.
What are the key properties of benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-fluoro-4-(methoxymethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).