(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

C22H23FN2O2 — CID 18157490

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C22H23FN2O2/c1-16-19-14-18(23)8-9-20(19)27-21(16)22(26)25-11-5-10-24(12-13-25)15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyUHEMDSZAPUATEY-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.23
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 18157490) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID18157490
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C22H23FN2O2/c1-16-19-14-18(23)8-9-20(19)27-21(16)22(26)25-11-5-10-24(12-13-25)15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyUHEMDSZAPUATEY-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

Analyze (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
(E)-but-2-ene;(5-fluoro-3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 144763857
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660150
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
1-[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868286
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957631
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone (CID 18157490) is (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)oc2ccc(F)cc12.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is UHEMDSZAPUATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-16-19-14-18(23)8-9-20(19)27-21(16)22(26)25-11-5-10-24(12-13-25)15-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-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-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 18157490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).