4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid

C28H35ClN2O4S — CID 163853099

IUPAC4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)ON1CCc2ccc(Cl)c(NCc3ccc(SC4CCCCCC4)cc3)c2CC1
InChIInChI=1S/C28H35ClN2O4S/c29-25-12-9-21-15-17-31(35-27(34)14-13-26(32)33)18-16-24(21)28(25)30-19-20-7-10-23(11-8-20)36-22-5-3-1-2-4-6-22/h7-12,22,30H,1-6,13-19H2,(H,32,33)
InChIKeyOWAHISRYLMOHMZ-UHFFFAOYSA-N
MW531.12 g/mol
LogP6.49
Rot. Bonds9

About 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid

4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 163853099) has the molecular formula C28H35ClN2O4S and a molecular weight of 531.12 g/mol. Its IUPAC name is 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid
PubChem CID163853099
Molecular FormulaC28H35ClN2O4S
Molecular Weight531.12 g/mol
Exact Mass530.20
IUPAC Name4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)ON1CCc2ccc(Cl)c(NCc3ccc(SC4CCCCCC4)cc3)c2CC1
InChIInChI=1S/C28H35ClN2O4S/c29-25-12-9-21-15-17-31(35-27(34)14-13-26(32)33)18-16-24(21)28(25)30-19-20-7-10-23(11-8-20)36-22-5-3-1-2-4-6-22/h7-12,22,30H,1-6,13-19H2,(H,32,33)
InChIKeyOWAHISRYLMOHMZ-UHFFFAOYSA-N
XLogP6.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.12
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid (CID 163853099) is 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)ON1CCc2ccc(Cl)c(NCc3ccc(SC4CCCCCC4)cc3)c2CC1.
What is the InChIKey of 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is OWAHISRYLMOHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4S/c29-25-12-9-21-15-17-31(35-27(34)14-13-26(32)33)18-16-24(21)28(25)30-19-20-7-10-23(11-8-20)36-22-5-3-1-2-4-6-22/h7-12,22,30H,1-6,13-19H2,(H,32,33).
What are the key properties of 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid?
4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 531.12 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-6-[(4-cycloheptylsulfanylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 163853099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).