benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

C23H27FN2O3 — CID 134808926

IUPACbenzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H27FN2O3/c24-21-8-6-19(7-9-21)16-25-12-10-23(11-13-25)18-28-15-14-26(23)22(27)29-17-20-4-2-1-3-5-20/h1-9H,10-18H2
InChIKeyVLBMXBOECKCANU-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.83
Rot. Bonds4

About benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (PubChem CID 134808926) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
PubChem CID134808926
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namebenzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H27FN2O3/c24-21-8-6-19(7-9-21)16-25-12-10-23(11-13-25)18-28-15-14-26(23)22(27)29-17-20-4-2-1-3-5-20/h1-9H,10-18H2
InChIKeyVLBMXBOECKCANU-UHFFFAOYSA-N
XLogP3.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (CID 134808926) is benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is O=C(OCc1ccccc1)N1CCOCC12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is VLBMXBOECKCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-21-8-6-19(7-9-21)16-25-12-10-23(11-13-25)18-28-15-14-26(23)22(27)29-17-20-4-2-1-3-5-20/h1-9H,10-18H2.
What are the key properties of benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 134808926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).