[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid

C20H17Cl2N3O6 — CID 59457072

IUPAC[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid
SMILESCC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)C(NC(=O)O)c2ccccc21
InChIInChI=1S/C20H17Cl2N3O6/c1-9(26)25-8-14(23-19(29)10-6-12(21)17(27)13(22)7-10)18(28)16(24-20(30)31)11-4-2-3-5-15(11)25/h2-7,14,16,24,27H,8H2,1H3,(H,23,29)(H,30,31)
InChIKeyYWFUPNYVLITLNY-UHFFFAOYSA-N
MW466.28 g/mol
LogP2.74
Rot. Bonds3

About [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid

[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid (PubChem CID 59457072) has the molecular formula C20H17Cl2N3O6 and a molecular weight of 466.28 g/mol. Its IUPAC name is [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid.

Molecular Properties

Compound Name[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid
PubChem CID59457072
Molecular FormulaC20H17Cl2N3O6
Molecular Weight466.28 g/mol
Exact Mass465.05
IUPAC Name[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid
SMILESCC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)C(NC(=O)O)c2ccccc21
InChIInChI=1S/C20H17Cl2N3O6/c1-9(26)25-8-14(23-19(29)10-6-12(21)17(27)13(22)7-10)18(28)16(24-20(30)31)11-4-2-3-5-15(11)25/h2-7,14,16,24,27H,8H2,1H3,(H,23,29)(H,30,31)
InChIKeyYWFUPNYVLITLNY-UHFFFAOYSA-N
XLogP2.74
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid?
The IUPAC name of [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid (CID 59457072) is [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid.
What is the SMILES notation for [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid?
The canonical SMILES for [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid is CC(=O)N1CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)C(NC(=O)O)c2ccccc21.
What is the InChIKey of [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid?
The InChIKey is YWFUPNYVLITLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O6/c1-9(26)25-8-14(23-19(29)10-6-12(21)17(27)13(22)7-10)18(28)16(24-20(30)31)11-4-2-3-5-15(11)25/h2-7,14,16,24,27H,8H2,1H3,(H,23,29)(H,30,31).
What are the key properties of [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid?
[1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid has a molecular weight of 466.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-4-oxo-3,5-dihydro-2H-1-benzazepin-5-yl]carbamic acid is sourced from PubChem (CID 59457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).