8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one

C23H26ClFN2O2 — CID 134231151

IUPAC8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2cc(Cl)ccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26ClFN2O2/c24-18-4-3-17-2-1-11-27(23(28)22(17)16-18)15-14-26-12-9-21(10-13-26)29-20-7-5-19(25)6-8-20/h3-8,16,21H,1-2,9-15H2
InChIKeyICUQPWXOLLARGT-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.41
Rot. Bonds5

About 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one

8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 134231151) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID134231151
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2cc(Cl)ccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26ClFN2O2/c24-18-4-3-17-2-1-11-27(23(28)22(17)16-18)15-14-26-12-9-21(10-13-26)29-20-7-5-19(25)6-8-20/h3-8,16,21H,1-2,9-15H2
InChIKeyICUQPWXOLLARGT-UHFFFAOYSA-N
XLogP4.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 134231151) is 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2cc(Cl)ccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is ICUQPWXOLLARGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c24-18-4-3-17-2-1-11-27(23(28)22(17)16-18)15-14-26-12-9-21(10-13-26)29-20-7-5-19(25)6-8-20/h3-8,16,21H,1-2,9-15H2.
What are the key properties of 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one?
8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 416.92 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 134231151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).