3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C19H18FNO3 — CID 71709298

IUPAC3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(Cc1cccc(F)c1)C=C2
InChIInChI=1S/C19H18FNO3/c1-23-17-9-14-6-7-21(12-13-4-3-5-16(20)8-13)19(22)11-15(14)10-18(17)24-2/h3-10H,11-12H2,1-2H3
InChIKeyYTUZEPCJRJGVBS-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.40
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 71709298) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID71709298
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(Cc1cccc(F)c1)C=C2
InChIInChI=1S/C19H18FNO3/c1-23-17-9-14-6-7-21(12-13-4-3-5-16(20)8-13)19(22)11-15(14)10-18(17)24-2/h3-10H,11-12H2,1-2H3
InChIKeyYTUZEPCJRJGVBS-UHFFFAOYSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 71709298) is 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(Cc1cccc(F)c1)C=C2.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is YTUZEPCJRJGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-23-17-9-14-6-7-21(12-13-4-3-5-16(20)8-13)19(22)11-15(14)10-18(17)24-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 327.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 71709298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).