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

C26H25Cl2FN2O2 — CID 88870538

IUPAC(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde
SMILESCC1=CC=C(F)CC1[C@H]1CNC(=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+/m0/s1
InChIKeyQKKXVAVSABSLRP-HAXIUNQNSA-N
MW487.40 g/mol
LogP5.75
Rot. Bonds4

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

(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde (PubChem CID 88870538) has the molecular formula C26H25Cl2FN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde
PubChem CID88870538
Molecular FormulaC26H25Cl2FN2O2
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde
SMILESCC1=CC=C(F)CC1[C@H]1CNC(=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+/m0/s1
InChIKeyQKKXVAVSABSLRP-HAXIUNQNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde?
The IUPAC name of (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde (CID 88870538) is (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde.
What is the SMILES notation for (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde?
The canonical SMILES for (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde is CC1=CC=C(F)CC1[C@H]1CNC(=O)C[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)c1ccc(Cl)cc1N.
What is the InChIKey of (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde?
The InChIKey is QKKXVAVSABSLRP-HAXIUNQNSA-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+/m0/s1.
What are the key properties of (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde?
(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(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 (3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde is sourced from PubChem (CID 88870538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).