[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H23ClF2N2O3S — CID 46083650

IUPAC[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(CSc2nc3cccc(Cl)c3o2)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C28H23ClF2N2O3S/c29-22-2-1-3-24-26(22)36-28(32-24)37-15-16-4-6-17(7-5-16)27(34)33-19-9-10-20(33)14-21(13-19)35-25-11-8-18(30)12-23(25)31/h1-8,11-12,19-21H,9-10,13-15H2
InChIKeyLPAHLNDFHNKYHF-UHFFFAOYSA-N
MW541.02 g/mol
LogP7.27
Rot. Bonds6

About [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083650) has the molecular formula C28H23ClF2N2O3S and a molecular weight of 541.02 g/mol. Its IUPAC name is [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46083650
Molecular FormulaC28H23ClF2N2O3S
Molecular Weight541.02 g/mol
Exact Mass540.11
IUPAC Name[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(CSc2nc3cccc(Cl)c3o2)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2
InChIInChI=1S/C28H23ClF2N2O3S/c29-22-2-1-3-24-26(22)36-28(32-24)37-15-16-4-6-17(7-5-16)27(34)33-19-9-10-20(33)14-21(13-19)35-25-11-8-18(30)12-23(25)31/h1-8,11-12,19-21H,9-10,13-15H2
InChIKeyLPAHLNDFHNKYHF-UHFFFAOYSA-N
XLogP7.27
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083650) is [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc(CSc2nc3cccc(Cl)c3o2)cc1)N1C2CCC1CC(Oc1ccc(F)cc1F)C2.
What is the InChIKey of [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LPAHLNDFHNKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O3S/c29-22-2-1-3-24-26(22)36-28(32-24)37-15-16-4-6-17(7-5-16)27(34)33-19-9-10-20(33)14-21(13-19)35-25-11-8-18(30)12-23(25)31/h1-8,11-12,19-21H,9-10,13-15H2.
What are the key properties of [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 541.02 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).