5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one

C21H24ClNO2 — CID 58073955

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one
SMILESO=C(CCCOc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1
InChIInChI=1S/C21H24ClNO2/c22-20-9-8-17-10-12-23-13-11-19(17)21(20)25-14-4-7-18(24)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,23H,4,7,10-15H2
InChIKeyAPUXBLTWCAJOKR-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.00
Rot. Bonds7

About 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one

5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one (PubChem CID 58073955) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one
PubChem CID58073955
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one
SMILESO=C(CCCOc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1
InChIInChI=1S/C21H24ClNO2/c22-20-9-8-17-10-12-23-13-11-19(17)21(20)25-14-4-7-18(24)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,23H,4,7,10-15H2
InChIKeyAPUXBLTWCAJOKR-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one (CID 58073955) is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one.
What is the SMILES notation for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one is O=C(CCCOc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1.
What is the InChIKey of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one?
The InChIKey is APUXBLTWCAJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c22-20-9-8-17-10-12-23-13-11-19(17)21(20)25-14-4-7-18(24)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,23H,4,7,10-15H2.
What are the key properties of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one?
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one has a molecular weight of 357.88 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)oxy]-1-phenylpentan-2-one is sourced from PubChem (CID 58073955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).