(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde

C26H25Cl2FN2O2 — CID 89225150

IUPAC(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde
SMILESCC1=CC=C(F)C[C@H]1C1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Cl)cc1N
InChIInChI=1S/C26H25Cl2FN2O2/c1-15-5-7-19(29)11-20(15)23-13-31-25(33)12-22(16-3-2-4-17(27)9-16)26(23,14-32)21-8-6-18(28)10-24(21)30/h2-10,14,20,22-23H,11-13,30H2,1H3,(H,31,33)/t20-,22+,23?,26-/m1/s1
InChIKeyQKKXVAVSABSLRP-KIPFHVTESA-N
MW487.40 g/mol
LogP5.75
Rot. Bonds4

About (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde

(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde (PubChem CID 89225150) has the molecular formula C26H25Cl2FN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde
PubChem CID89225150
Molecular FormulaC26H25Cl2FN2O2
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde
SMILESCC1=CC=C(F)C[C@H]1C1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Cl)cc1N
InChIInChI=1S/C26H25Cl2FN2O2/c1-15-5-7-19(29)11-20(15)23-13-31-25(33)12-22(16-3-2-4-17(27)9-16)26(23,14-32)21-8-6-18(28)10-24(21)30/h2-10,14,20,22-23H,11-13,30H2,1H3,(H,31,33)/t20-,22+,23?,26-/m1/s1
InChIKeyQKKXVAVSABSLRP-KIPFHVTESA-N
XLogP5.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.75
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'}

Analyze (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde?
The IUPAC name of (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde (CID 89225150) is (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde is CC1=CC=C(F)C[C@H]1C1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Cl)cc1N.
What is the InChIKey of (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde?
The InChIKey is QKKXVAVSABSLRP-KIPFHVTESA-N. The full InChI is InChI=1S/C26H25Cl2FN2O2/c1-15-5-7-19(29)11-20(15)23-13-31-25(33)12-22(16-3-2-4-17(27)9-16)26(23,14-32)21-8-6-18(28)10-24(21)30/h2-10,14,20,22-23H,11-13,30H2,1H3,(H,31,33)/t20-,22+,23?,26-/m1/s1.
What are the key properties of (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde?
(4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde has a molecular weight of 487.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-[(1S)-5-fluoro-2-methylcyclohexa-2,4-dien-1-yl]-7-oxoazepane-4-carbaldehyde is sourced from PubChem (CID 89225150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).