(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

C22H25FN2O3 — CID 155536739

IUPAC(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C22H25FN2O3/c1-27-21-8-7-16(13-19(21)23)15-28-22(26)25(18-5-3-2-4-6-18)20-14-24-11-9-17(20)10-12-24/h2-8,13,17,20H,9-12,14-15H2,1H3
InChIKeyDJIVSTFQGOLPFP-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.07
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155536739) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155536739
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCOc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C22H25FN2O3/c1-27-21-8-7-16(13-19(21)23)15-28-22(26)25(18-5-3-2-4-6-18)20-14-24-11-9-17(20)10-12-24/h2-8,13,17,20H,9-12,14-15H2,1H3
InChIKeyDJIVSTFQGOLPFP-UHFFFAOYSA-N
XLogP4.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155536739) is (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is DJIVSTFQGOLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-27-21-8-7-16(13-19(21)23)15-28-22(26)25(18-5-3-2-4-6-18)20-14-24-11-9-17(20)10-12-24/h2-8,13,17,20H,9-12,14-15H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 384.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155536739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).