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

C17H17ClN2O2 — CID 70549416

IUPAC10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
SMILESCc1c2c(n(C)c1C)C(=O)Cc1ccccc1N2C(=O)CCl
InChIInChI=1S/C17H17ClN2O2/c1-10-11(2)19(3)17-14(21)8-12-6-4-5-7-13(12)20(16(10)17)15(22)9-18/h4-7H,8-9H2,1-3H3
InChIKeyBTEZDWWTSJXIBX-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.28
Rot. Bonds1

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

10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one (PubChem CID 70549416) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one.

Molecular Properties

Compound Name10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
PubChem CID70549416
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
SMILESCc1c2c(n(C)c1C)C(=O)Cc1ccccc1N2C(=O)CCl
InChIInChI=1S/C17H17ClN2O2/c1-10-11(2)19(3)17-14(21)8-12-6-4-5-7-13(12)20(16(10)17)15(22)9-18/h4-7H,8-9H2,1-3H3
InChIKeyBTEZDWWTSJXIBX-UHFFFAOYSA-N
XLogP3.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.28
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-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The IUPAC name of 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one (CID 70549416) is 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one.
What is the SMILES notation for 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The canonical SMILES for 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one is Cc1c2c(n(C)c1C)C(=O)Cc1ccccc1N2C(=O)CCl.
What is the InChIKey of 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
The InChIKey is BTEZDWWTSJXIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-10-11(2)19(3)17-14(21)8-12-6-4-5-7-13(12)20(16(10)17)15(22)9-18/h4-7H,8-9H2,1-3H3.
What are the key properties of 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one?
10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one has a molecular weight of 316.79 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroacetyl)-1,2,3-trimethyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one is sourced from PubChem (CID 70549416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).