2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide

C25H31FN2O — CID 166944696

IUPAC2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide
SMILESCC(C)CC(C)(Cc1ccccc1)C(=O)NC1=Cc2cccc(F)c2NC(C)C1
InChIInChI=1S/C25H31FN2O/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)24(29)28-21-13-18(3)27-23-20(14-21)11-8-12-22(23)26/h5-12,14,17-18,27H,13,15-16H2,1-4H3,(H,28,29)
InChIKeyFQWGITIHXGSSMQ-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.78
Rot. Bonds6

About 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide

2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide (PubChem CID 166944696) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide.

Molecular Properties

Compound Name2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide
PubChem CID166944696
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide
SMILESCC(C)CC(C)(Cc1ccccc1)C(=O)NC1=Cc2cccc(F)c2NC(C)C1
InChIInChI=1S/C25H31FN2O/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)24(29)28-21-13-18(3)27-23-20(14-21)11-8-12-22(23)26/h5-12,14,17-18,27H,13,15-16H2,1-4H3,(H,28,29)
InChIKeyFQWGITIHXGSSMQ-UHFFFAOYSA-N
XLogP5.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide?
The IUPAC name of 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide (CID 166944696) is 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide.
What is the SMILES notation for 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide?
The canonical SMILES for 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide is CC(C)CC(C)(Cc1ccccc1)C(=O)NC1=Cc2cccc(F)c2NC(C)C1.
What is the InChIKey of 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide?
The InChIKey is FQWGITIHXGSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-17(2)15-25(4,16-19-9-6-5-7-10-19)24(29)28-21-13-18(3)27-23-20(14-21)11-8-12-22(23)26/h5-12,14,17-18,27H,13,15-16H2,1-4H3,(H,28,29).
What are the key properties of 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide?
2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide has a molecular weight of 394.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(9-fluoro-2-methyl-2,3-dihydro-1H-1-benzazepin-4-yl)-2,4-dimethylpentanamide is sourced from PubChem (CID 166944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).