[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone

C28H27F2NO3S — CID 46083632

IUPAC[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone
SMILESCOc1cccc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3ccc(F)cc3F)C4)cc2)c1
InChIInChI=1S/C28H27F2NO3S/c1-33-23-3-2-4-25(16-23)35-17-18-5-7-19(8-6-18)28(32)31-21-10-11-22(31)15-24(14-21)34-27-12-9-20(29)13-26(27)30/h2-9,12-13,16,21-22,24H,10-11,14-15,17H2,1H3
InChIKeyNVHWWHXDLWCOHH-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.48
Rot. Bonds7

About [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone

[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 46083632) has the molecular formula C28H27F2NO3S and a molecular weight of 495.59 g/mol. Its IUPAC name is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID46083632
Molecular FormulaC28H27F2NO3S
Molecular Weight495.59 g/mol
Exact Mass495.17
IUPAC Name[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone
SMILESCOc1cccc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3ccc(F)cc3F)C4)cc2)c1
InChIInChI=1S/C28H27F2NO3S/c1-33-23-3-2-4-25(16-23)35-17-18-5-7-19(8-6-18)28(32)31-21-10-11-22(31)15-24(14-21)34-27-12-9-20(29)13-26(27)30/h2-9,12-13,16,21-22,24H,10-11,14-15,17H2,1H3
InChIKeyNVHWWHXDLWCOHH-UHFFFAOYSA-N
XLogP6.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]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 [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone (CID 46083632) is [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone is COc1cccc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3ccc(F)cc3F)C4)cc2)c1.
What is the InChIKey of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is NVHWWHXDLWCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO3S/c1-33-23-3-2-4-25(16-23)35-17-18-5-7-19(8-6-18)28(32)31-21-10-11-22(31)15-24(14-21)34-27-12-9-20(29)13-26(27)30/h2-9,12-13,16,21-22,24H,10-11,14-15,17H2,1H3.
What are the key properties of [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone?
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 495.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 46083632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).