(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C21H21ClN2O2 — CID 42472124

IUPAC(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccccc1/C=C/CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-26-20-11-5-2-7-15(20)8-6-12-23-14-16-13-19(23)21(25)24(16)18-10-4-3-9-17(18)22/h2-11,16,19H,12-14H2,1H3/b8-6+/t16-,19-/m0/s1
InChIKeyNIXDBIYHHIAGLM-IESGORFISA-N
MW368.86 g/mol
LogP3.85
Rot. Bonds5

About (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42472124) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42472124
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccccc1/C=C/CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-26-20-11-5-2-7-15(20)8-6-12-23-14-16-13-19(23)21(25)24(16)18-10-4-3-9-17(18)22/h2-11,16,19H,12-14H2,1H3/b8-6+/t16-,19-/m0/s1
InChIKeyNIXDBIYHHIAGLM-IESGORFISA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42472124) is (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccccc1/C=C/CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl.
What is the InChIKey of (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is NIXDBIYHHIAGLM-IESGORFISA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-26-20-11-5-2-7-15(20)8-6-12-23-14-16-13-19(23)21(25)24(16)18-10-4-3-9-17(18)22/h2-11,16,19H,12-14H2,1H3/b8-6+/t16-,19-/m0/s1.
What are the key properties of (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 368.86 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42472124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).