7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H18ClNO2 — CID 15612102

IUPAC7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3cc(Cl)ccc3NC(=O)C2C)cc1
InChIInChI=1S/C18H18ClNO2/c1-11-16(12-3-6-15(22-2)7-4-12)10-13-9-14(19)5-8-17(13)20-18(11)21/h3-9,11,16H,10H2,1-2H3,(H,20,21)
InChIKeyUXBOEJXIOHLEAM-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.26
Rot. Bonds2

About 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 15612102) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID15612102
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3cc(Cl)ccc3NC(=O)C2C)cc1
InChIInChI=1S/C18H18ClNO2/c1-11-16(12-3-6-15(22-2)7-4-12)10-13-9-14(19)5-8-17(13)20-18(11)21/h3-9,11,16H,10H2,1-2H3,(H,20,21)
InChIKeyUXBOEJXIOHLEAM-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-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 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 15612102) is 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc(C2Cc3cc(Cl)ccc3NC(=O)C2C)cc1.
What is the InChIKey of 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UXBOEJXIOHLEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-11-16(12-3-6-15(22-2)7-4-12)10-13-9-14(19)5-8-17(13)20-18(11)21/h3-9,11,16H,10H2,1-2H3,(H,20,21).
What are the key properties of 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 315.80 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 15612102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).