10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one

C16H15ClN2O2 — CID 70551829

IUPAC10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
SMILESCn1ccc2c1C(=O)Cc1ccccc1N2C(=O)CCCl
InChIInChI=1S/C16H15ClN2O2/c1-18-9-7-13-16(18)14(20)10-11-4-2-3-5-12(11)19(13)15(21)6-8-17/h2-5,7,9H,6,8,10H2,1H3
InChIKeyVKGTVDWLJSFQIY-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.06
Rot. Bonds2

About 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one

10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one (PubChem CID 70551829) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one.

Molecular Properties

Compound Name10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
PubChem CID70551829
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
SMILESCn1ccc2c1C(=O)Cc1ccccc1N2C(=O)CCCl
InChIInChI=1S/C16H15ClN2O2/c1-18-9-7-13-16(18)14(20)10-11-4-2-3-5-12(11)19(13)15(21)6-8-17/h2-5,7,9H,6,8,10H2,1H3
InChIKeyVKGTVDWLJSFQIY-UHFFFAOYSA-N
XLogP3.06
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The IUPAC name of 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one (CID 70551829) is 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one.
What is the SMILES notation for 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The canonical SMILES for 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one is Cn1ccc2c1C(=O)Cc1ccccc1N2C(=O)CCCl.
What is the InChIKey of 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The InChIKey is VKGTVDWLJSFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-18-9-7-13-16(18)14(20)10-11-4-2-3-5-12(11)19(13)15(21)6-8-17/h2-5,7,9H,6,8,10H2,1H3.
What are the key properties of 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one has a molecular weight of 302.76 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one is sourced from PubChem (CID 70551829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).