[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C22H23FN2O2 — CID 55929955

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C22H23FN2O2/c1-16-3-8-20-18(13-16)14-21(27-20)22(26)25-10-2-9-24(11-12-25)15-17-4-6-19(23)7-5-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyAWPMKVUXHYVQDE-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.23
Rot. Bonds3

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 55929955) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID55929955
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C22H23FN2O2/c1-16-3-8-20-18(13-16)14-21(27-20)22(26)25-10-2-9-24(11-12-25)15-17-4-6-19(23)7-5-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyAWPMKVUXHYVQDE-UHFFFAOYSA-N
XLogP4.23
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-one
CID 55012658
[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 69269823
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 107406227
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
(5-fluoro-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 129197806
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 55929955) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is AWPMKVUXHYVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-16-3-8-20-18(13-16)14-21(27-20)22(26)25-10-2-9-24(11-12-25)15-17-4-6-19(23)7-5-17/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 366.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 55929955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).