6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide

C22H18ClN3O2 — CID 118158998

IUPAC6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide
SMILESCC(=O)N1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21
InChIInChI=1S/C22H18ClN3O2/c1-13(27)26-20-9-7-14(18-3-2-4-19(25-18)22(24)28)11-15(20)5-6-16-12-17(23)8-10-21(16)26/h2-4,7-12H,5-6H2,1H3,(H2,24,28)
InChIKeyDQZCKKLCUPMNHN-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.28
Rot. Bonds2

About 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide

6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide (PubChem CID 118158998) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide
PubChem CID118158998
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide
SMILESCC(=O)N1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21
InChIInChI=1S/C22H18ClN3O2/c1-13(27)26-20-9-7-14(18-3-2-4-19(25-18)22(24)28)11-15(20)5-6-16-12-17(23)8-10-21(16)26/h2-4,7-12H,5-6H2,1H3,(H2,24,28)
InChIKeyDQZCKKLCUPMNHN-UHFFFAOYSA-N
XLogP4.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide?
The IUPAC name of 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide (CID 118158998) is 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide?
The canonical SMILES for 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide is CC(=O)N1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21.
What is the InChIKey of 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide?
The InChIKey is DQZCKKLCUPMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-13(27)26-20-9-7-14(18-3-2-4-19(25-18)22(24)28)11-15(20)5-6-16-12-17(23)8-10-21(16)26/h2-4,7-12H,5-6H2,1H3,(H2,24,28).
What are the key properties of 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide?
6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(11-acetyl-3-chloro-5,6-dihydrobenzo[b][1]benzazepin-8-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118158998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).