8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C18H16ClNO — CID 71131573

IUPAC8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2C(C)C1=O
InChIInChI=1S/C18H16ClNO/c1-11-15-9-8-14(19)10-16(15)17(20-12(2)18(11)21)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyLJYNFNHHXHYTQS-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.25
Rot. Bonds1

About 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one

8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 71131573) has the molecular formula C18H16ClNO and a molecular weight of 297.78 g/mol. Its IUPAC name is 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID71131573
Molecular FormulaC18H16ClNO
Molecular Weight297.78 g/mol
Exact Mass297.09
IUPAC Name8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1N=C(c2ccccc2)c2cc(Cl)ccc2C(C)C1=O
InChIInChI=1S/C18H16ClNO/c1-11-15-9-8-14(19)10-16(15)17(20-12(2)18(11)21)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyLJYNFNHHXHYTQS-UHFFFAOYSA-N
XLogP4.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 71131573) is 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC1N=C(c2ccccc2)c2cc(Cl)ccc2C(C)C1=O.
What is the InChIKey of 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is LJYNFNHHXHYTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-11-15-9-8-14(19)10-16(15)17(20-12(2)18(11)21)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 297.78 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,5-dimethyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 71131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).