9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one

C19H21ClN2O3 — CID 90233370

IUPAC9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2
InChIInChI=1S/C19H21ClN2O3/c1-11-9-12(2)21-18(23)14(11)10-22-8-4-5-13-6-7-15(25-3)17(20)16(13)19(22)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23)
InChIKeyFPRBNBCSBZOASW-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.24
Rot. Bonds3

About 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one

9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 90233370) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID90233370
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2
InChIInChI=1S/C19H21ClN2O3/c1-11-9-12(2)21-18(23)14(11)10-22-8-4-5-13-6-7-15(25-3)17(20)16(13)19(22)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23)
InChIKeyFPRBNBCSBZOASW-UHFFFAOYSA-N
XLogP3.24
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one (CID 90233370) is 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one is COc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2.
What is the InChIKey of 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is FPRBNBCSBZOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-11-9-12(2)21-18(23)14(11)10-22-8-4-5-13-6-7-15(25-3)17(20)16(13)19(22)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23).
What are the key properties of 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one?
9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 360.84 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methoxy-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 90233370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).