tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate

C28H25NO8 — CID 92640792

IUPACtetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)CN2C(=C1C(=O)OC)C(c1ccccc1)=Cc1ccccc12
InChIInChI=1S/C28H25NO8/c1-34-25(30)19-15-29-20-13-9-8-12-17(20)14-18(16-10-6-5-7-11-16)24(29)23(28(33)37-4)22(27(32)36-3)21(19)26(31)35-2/h5-14,19H,15H2,1-4H3/t19-/m1/s1
InChIKeyKFHAYFMDVAJFHB-LJQANCHMSA-N
MW503.51 g/mol
LogP2.92
Rot. Bonds5

About tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate

tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate (PubChem CID 92640792) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate
PubChem CID92640792
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Nametetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)CN2C(=C1C(=O)OC)C(c1ccccc1)=Cc1ccccc12
InChIInChI=1S/C28H25NO8/c1-34-25(30)19-15-29-20-13-9-8-12-17(20)14-18(16-10-6-5-7-11-16)24(29)23(28(33)37-4)22(27(32)36-3)21(19)26(31)35-2/h5-14,19H,15H2,1-4H3/t19-/m1/s1
InChIKeyKFHAYFMDVAJFHB-LJQANCHMSA-N
XLogP2.92
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate with MolForge

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Related Compounds

1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 12428509
Dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
dimethyl 1,2-diphenyl-2H-pyridine-4,5-dicarboxylate
CID 132557459
dimethyl 1-(4-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557460
dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557462
dimethyl 1-(3-tert-butylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557463
dimethyl 1-(3,5-dimethylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557464
dimethyl 2-(4-methylphenyl)-1-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557465
Diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
CID 138963934
Dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
CID 138963935

Frequently Asked Questions

What is the IUPAC name of tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate?
The IUPAC name of tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate (CID 92640792) is tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)CN2C(=C1C(=O)OC)C(c1ccccc1)=Cc1ccccc12.
What is the InChIKey of tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate?
The InChIKey is KFHAYFMDVAJFHB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25NO8/c1-34-25(30)19-15-29-20-13-9-8-12-17(20)14-18(16-10-6-5-7-11-16)24(29)23(28(33)37-4)22(27(32)36-3)21(19)26(31)35-2/h5-14,19H,15H2,1-4H3/t19-/m1/s1.
What are the key properties of tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate?
tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate has a molecular weight of 503.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (10S)-6-phenyl-10,11-dihydroazepino[1,2-a]quinoline-7,8,9,10-tetracarboxylate is sourced from PubChem (CID 92640792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).