13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride

C20H16ClNO2 — CID 177494670

IUPAC13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride
SMILESCC1(C)C=C2c3cccc(C(=O)Cl)c3C(=O)N2Cc2ccccc21
InChIInChI=1S/C20H16ClNO2/c1-20(2)10-16-13-7-5-8-14(18(21)23)17(13)19(24)22(16)11-12-6-3-4-9-15(12)20/h3-10H,11H2,1-2H3
InChIKeyUFKLOYMVXVIEHO-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.35
Rot. Bonds1

About 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride

13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride (PubChem CID 177494670) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride.

Molecular Properties

Compound Name13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride
PubChem CID177494670
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride
SMILESCC1(C)C=C2c3cccc(C(=O)Cl)c3C(=O)N2Cc2ccccc21
InChIInChI=1S/C20H16ClNO2/c1-20(2)10-16-13-7-5-8-14(18(21)23)17(13)19(24)22(16)11-12-6-3-4-9-15(12)20/h3-10H,11H2,1-2H3
InChIKeyUFKLOYMVXVIEHO-UHFFFAOYSA-N
XLogP4.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride?
The IUPAC name of 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride (CID 177494670) is 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride.
What is the SMILES notation for 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride?
The canonical SMILES for 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride is CC1(C)C=C2c3cccc(C(=O)Cl)c3C(=O)N2Cc2ccccc21.
What is the InChIKey of 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride?
The InChIKey is UFKLOYMVXVIEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c1-20(2)10-16-13-7-5-8-14(18(21)23)17(13)19(24)22(16)11-12-6-3-4-9-15(12)20/h3-10H,11H2,1-2H3.
What are the key properties of 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride?
13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride has a molecular weight of 337.81 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-7-oxo-5H-isoindolo[2,1-b][2]benzazepine-8-carbonyl chloride is sourced from PubChem (CID 177494670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).