2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

C20H16N2O6 — CID 10738537

IUPAC2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESO=C(O)CN1Cc2cc(O)ccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H16N2O6/c23-13-6-5-11-8-16(20(28)21(10-17(24)25)9-12(11)7-13)22-18(26)14-3-1-2-4-15(14)19(22)27/h1-7,16,23H,8-10H2,(H,24,25)/t16-/m0/s1
InChIKeyXGTOBCCMVAESNL-INIZCTEOSA-N
MW380.36 g/mol
LogP1.03
Rot. Bonds3

About 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (PubChem CID 10738537) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
PubChem CID10738537
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESO=C(O)CN1Cc2cc(O)ccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H16N2O6/c23-13-6-5-11-8-16(20(28)21(10-17(24)25)9-12(11)7-13)22-18(26)14-3-1-2-4-15(14)19(22)27/h1-7,16,23H,8-10H2,(H,24,25)/t16-/m0/s1
InChIKeyXGTOBCCMVAESNL-INIZCTEOSA-N
XLogP1.03
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (CID 10738537) is 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is O=C(O)CN1Cc2cc(O)ccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The InChIKey is XGTOBCCMVAESNL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-13-6-5-11-8-16(20(28)21(10-17(24)25)9-12(11)7-13)22-18(26)14-3-1-2-4-15(14)19(22)27/h1-7,16,23H,8-10H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid has a molecular weight of 380.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(1,3-dioxoisoindol-2-yl)-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 10738537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).