4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide

C24H19Cl2FN2O2 — CID 72720563

IUPAC4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide
SMILESNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C24H19Cl2FN2O2/c25-18-9-7-16(23(28)30)13-17(18)14-8-10-21-15(12-14)4-1-2-11-29(21)24(31)22-19(26)5-3-6-20(22)27/h3,5-10,12-13H,1-2,4,11H2,(H2,28,30)
InChIKeyFURKUIQVJAXHAH-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.88
Rot. Bonds3

About 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide

4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide (PubChem CID 72720563) has the molecular formula C24H19Cl2FN2O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide
PubChem CID72720563
Molecular FormulaC24H19Cl2FN2O2
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide
SMILESNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C24H19Cl2FN2O2/c25-18-9-7-16(23(28)30)13-17(18)14-8-10-21-15(12-14)4-1-2-11-29(21)24(31)22-19(26)5-3-6-20(22)27/h3,5-10,12-13H,1-2,4,11H2,(H2,28,30)
InChIKeyFURKUIQVJAXHAH-UHFFFAOYSA-N
XLogP5.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide?
The IUPAC name of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide (CID 72720563) is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide.
What is the SMILES notation for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide?
The canonical SMILES for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide is NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCCN3C(=O)c2c(F)cccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide?
The InChIKey is FURKUIQVJAXHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2/c25-18-9-7-16(23(28)30)13-17(18)14-8-10-21-15(12-14)4-1-2-11-29(21)24(31)22-19(26)5-3-6-20(22)27/h3,5-10,12-13H,1-2,4,11H2,(H2,28,30).
What are the key properties of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide?
4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide has a molecular weight of 457.33 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]benzamide is sourced from PubChem (CID 72720563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).