1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C22H23FN2O3 — CID 138378120

IUPAC1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)ccc1F
InChIInChI=1S/C22H23FN2O3/c1-27-20-13-16(7-8-18(20)23)15-24-9-4-10-25(12-11-24)22(26)21-14-17-5-2-3-6-19(17)28-21/h2-3,5-8,13-14H,4,9-12,15H2,1H3
InChIKeyYMUYAFXEIUPIMJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.93
Rot. Bonds4

About 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138378120) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138378120
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)ccc1F
InChIInChI=1S/C22H23FN2O3/c1-27-20-13-16(7-8-18(20)23)15-24-9-4-10-25(12-11-24)22(26)21-14-17-5-2-3-6-19(17)28-21/h2-3,5-8,13-14H,4,9-12,15H2,1H3
InChIKeyYMUYAFXEIUPIMJ-UHFFFAOYSA-N
XLogP3.93
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 63394374
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide
CID 161153943
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 138378120) is 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1cc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)ccc1F.
What is the InChIKey of 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YMUYAFXEIUPIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-27-20-13-16(7-8-18(20)23)15-24-9-4-10-25(12-11-24)22(26)21-14-17-5-2-3-6-19(17)28-21/h2-3,5-8,13-14H,4,9-12,15H2,1H3.
What are the key properties of 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 382.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138378120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).