(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one

C14H13BrClNO3 — CID 177494601

IUPAC(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
SMILESCO[C@]12N=C(Cl)[C@](C)(C[C@H]1c1ccc(Br)cc1)OC2=O
InChIInChI=1S/C14H13BrClNO3/c1-13-7-10(8-3-5-9(15)6-4-8)14(19-2,12(18)20-13)17-11(13)16/h3-6,10H,7H2,1-2H3/t10-,13-,14+/m0/s1
InChIKeyVXZLGWPQNUSGHL-LEWSCRJBSA-N
MW358.62 g/mol
LogP3.23
Rot. Bonds2

About (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one

(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 177494601) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
PubChem CID177494601
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Name(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
SMILESCO[C@]12N=C(Cl)[C@](C)(C[C@H]1c1ccc(Br)cc1)OC2=O
InChIInChI=1S/C14H13BrClNO3/c1-13-7-10(8-3-5-9(15)6-4-8)14(19-2,12(18)20-13)17-11(13)16/h3-6,10H,7H2,1-2H3/t10-,13-,14+/m0/s1
InChIKeyVXZLGWPQNUSGHL-LEWSCRJBSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one (CID 177494601) is (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one is CO[C@]12N=C(Cl)[C@](C)(C[C@H]1c1ccc(Br)cc1)OC2=O.
What is the InChIKey of (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is VXZLGWPQNUSGHL-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c1-13-7-10(8-3-5-9(15)6-4-8)14(19-2,12(18)20-13)17-11(13)16/h3-6,10H,7H2,1-2H3/t10-,13-,14+/m0/s1.
What are the key properties of (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 358.62 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 177494601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).