8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one

C24H18Cl2FNO2 — CID 159555824

IUPAC8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCc1cc(C2=NC(Cc3ccc(F)cc3Cl)C(=O)Cc3ccc(Cl)cc32)ccc1O
InChIInChI=1S/C24H18Cl2FNO2/c1-13-8-16(4-7-22(13)29)24-19-11-17(25)5-2-14(19)10-23(30)21(28-24)9-15-3-6-18(27)12-20(15)26/h2-8,11-12,21,29H,9-10H2,1H3
InChIKeyMFYZQBDABGTLAR-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.72
Rot. Bonds3

About 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one

8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159555824) has the molecular formula C24H18Cl2FNO2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
PubChem CID159555824
Molecular FormulaC24H18Cl2FNO2
Molecular Weight442.32 g/mol
Exact Mass441.07
IUPAC Name8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCc1cc(C2=NC(Cc3ccc(F)cc3Cl)C(=O)Cc3ccc(Cl)cc32)ccc1O
InChIInChI=1S/C24H18Cl2FNO2/c1-13-8-16(4-7-22(13)29)24-19-11-17(25)5-2-14(19)10-23(30)21(28-24)9-15-3-6-18(27)12-20(15)26/h2-8,11-12,21,29H,9-10H2,1H3
InChIKeyMFYZQBDABGTLAR-UHFFFAOYSA-N
XLogP5.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one (CID 159555824) is 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one is Cc1cc(C2=NC(Cc3ccc(F)cc3Cl)C(=O)Cc3ccc(Cl)cc32)ccc1O.
What is the InChIKey of 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is MFYZQBDABGTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FNO2/c1-13-8-16(4-7-22(13)29)24-19-11-17(25)5-2-14(19)10-23(30)21(28-24)9-15-3-6-18(27)12-20(15)26/h2-8,11-12,21,29H,9-10H2,1H3.
What are the key properties of 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 442.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159555824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).