(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde

C20H20Cl2N2O2 — CID 88870506

IUPAC(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde
SMILESCN1C[C@@H](c2cccc(Cl)c2)[C@@](C=O)(c2ccc(Cl)cc2N)CCC1=O
InChIInChI=1S/C20H20Cl2N2O2/c1-24-11-17(13-3-2-4-14(21)9-13)20(12-25,8-7-19(24)26)16-6-5-15(22)10-18(16)23/h2-6,9-10,12,17H,7-8,11,23H2,1H3/t17-,20-/m0/s1
InChIKeyOJOARBIKCGEXMD-PXNSSMCTSA-N
MW391.30 g/mol
LogP4.05
Rot. Bonds3

About (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde

(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde (PubChem CID 88870506) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde
PubChem CID88870506
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde
SMILESCN1C[C@@H](c2cccc(Cl)c2)[C@@](C=O)(c2ccc(Cl)cc2N)CCC1=O
InChIInChI=1S/C20H20Cl2N2O2/c1-24-11-17(13-3-2-4-14(21)9-13)20(12-25,8-7-19(24)26)16-6-5-15(22)10-18(16)23/h2-6,9-10,12,17H,7-8,11,23H2,1H3/t17-,20-/m0/s1
InChIKeyOJOARBIKCGEXMD-PXNSSMCTSA-N
XLogP4.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde?
The IUPAC name of (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde (CID 88870506) is (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde.
What is the SMILES notation for (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde?
The canonical SMILES for (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde is CN1C[C@@H](c2cccc(Cl)c2)[C@@](C=O)(c2ccc(Cl)cc2N)CCC1=O.
What is the InChIKey of (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde?
The InChIKey is OJOARBIKCGEXMD-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-24-11-17(13-3-2-4-14(21)9-13)20(12-25,8-7-19(24)26)16-6-5-15(22)10-18(16)23/h2-6,9-10,12,17H,7-8,11,23H2,1H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde?
(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde has a molecular weight of 391.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde is sourced from PubChem (CID 88870506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).