5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one

C20H19BrFNO — CID 46702634

IUPAC5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one
SMILESCCCCN1C(=O)Cc2ccccc2C(Br)=C1c1ccc(F)cc1
InChIInChI=1S/C20H19BrFNO/c1-2-3-12-23-18(24)13-15-6-4-5-7-17(15)19(21)20(23)14-8-10-16(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyJPMCBFDOPDDXOH-UHFFFAOYSA-N
MW388.28 g/mol
LogP5.23
Rot. Bonds4

About 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one

5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one (PubChem CID 46702634) has the molecular formula C20H19BrFNO and a molecular weight of 388.28 g/mol. Its IUPAC name is 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one
PubChem CID46702634
Molecular FormulaC20H19BrFNO
Molecular Weight388.28 g/mol
Exact Mass387.06
IUPAC Name5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one
SMILESCCCCN1C(=O)Cc2ccccc2C(Br)=C1c1ccc(F)cc1
InChIInChI=1S/C20H19BrFNO/c1-2-3-12-23-18(24)13-15-6-4-5-7-17(15)19(21)20(23)14-8-10-16(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyJPMCBFDOPDDXOH-UHFFFAOYSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one
CID 46702761
5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one
CID 46702759
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
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CID 58659765
2-butyl-5-fluoroisoindole-1,3-dione;piperidine-2,6-dione
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3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
bis(9H-fluorene);pentane
CID 159146463
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
9H-fluorene;henicosane
CID 174789372
bis(9H-fluorene);methane;pentane
CID 158815702

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one?
The IUPAC name of 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one (CID 46702634) is 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one.
What is the SMILES notation for 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one?
The canonical SMILES for 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one is CCCCN1C(=O)Cc2ccccc2C(Br)=C1c1ccc(F)cc1.
What is the InChIKey of 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one?
The InChIKey is JPMCBFDOPDDXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO/c1-2-3-12-23-18(24)13-15-6-4-5-7-17(15)19(21)20(23)14-8-10-16(22)11-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one?
5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one has a molecular weight of 388.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one is sourced from PubChem (CID 46702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).