(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde

C22H22BrClN2O2 — CID 88870533

IUPAC(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
SMILESC=C(C)[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Br)cc1N
InChIInChI=1S/C22H22BrClN2O2/c1-13(2)19-11-26-21(28)10-18(14-4-3-5-16(24)8-14)22(19,12-27)17-7-6-15(23)9-20(17)25/h3-9,12,18-19H,1,10-11,25H2,2H3,(H,26,28)/t18-,19+,22+/m0/s1
InChIKeySJOXJSYZVDGLJX-NNMXDRDESA-N
MW461.79 g/mol
LogP4.62
Rot. Bonds4

About (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde

(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde (PubChem CID 88870533) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
PubChem CID88870533
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Name(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
SMILESC=C(C)[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Br)cc1N
InChIInChI=1S/C22H22BrClN2O2/c1-13(2)19-11-26-21(28)10-18(14-4-3-5-16(24)8-14)22(19,12-27)17-7-6-15(23)9-20(17)25/h3-9,12,18-19H,1,10-11,25H2,2H3,(H,26,28)/t18-,19+,22+/m0/s1
InChIKeySJOXJSYZVDGLJX-NNMXDRDESA-N
XLogP4.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde?
The IUPAC name of (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde (CID 88870533) is (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde.
What is the SMILES notation for (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde?
The canonical SMILES for (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde is C=C(C)[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Br)cc1N.
What is the InChIKey of (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde?
The InChIKey is SJOXJSYZVDGLJX-NNMXDRDESA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c1-13(2)19-11-26-21(28)10-18(14-4-3-5-16(24)8-14)22(19,12-27)17-7-6-15(23)9-20(17)25/h3-9,12,18-19H,1,10-11,25H2,2H3,(H,26,28)/t18-,19+,22+/m0/s1.
What are the key properties of (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde?
(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde has a molecular weight of 461.79 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde is sourced from PubChem (CID 88870533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).