1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone

C22H21FN2O2 — CID 56911727

IUPAC1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2O2/c23-18-7-9-19(10-8-18)24-20-5-3-12-25(15-20)22(26)17-11-13-27-21-6-2-1-4-16(21)14-17/h1-2,4,6-11,13-14,20,24H,3,5,12,15H2
InChIKeyAHTSUHPTJKWRMG-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.22
Rot. Bonds3

About 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone

1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone (PubChem CID 56911727) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone
PubChem CID56911727
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2O2/c23-18-7-9-19(10-8-18)24-20-5-3-12-25(15-20)22(26)17-11-13-27-21-6-2-1-4-16(21)14-17/h1-2,4,6-11,13-14,20,24H,3,5,12,15H2
InChIKeyAHTSUHPTJKWRMG-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 42286883
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
2-amino-1-[3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 56883388
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
[(3R)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727323
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727322
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 26315953
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 95729983

Frequently Asked Questions

What is the IUPAC name of 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone?
The IUPAC name of 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone (CID 56911727) is 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone?
The canonical SMILES for 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone is O=C(C1=Cc2ccccc2OC=C1)N1CCCC(Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone?
The InChIKey is AHTSUHPTJKWRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-7-9-19(10-8-18)24-20-5-3-12-25(15-20)22(26)17-11-13-27-21-6-2-1-4-16(21)14-17/h1-2,4,6-11,13-14,20,24H,3,5,12,15H2.
What are the key properties of 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone?
1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone has a molecular weight of 364.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 56911727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).