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

C22H23FN2OS — CID 55461375

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C22H23FN2OS/c1-16-20-18(23)9-5-10-19(20)27-21(16)22(26)25-12-6-11-24(13-14-25)15-17-7-3-2-4-8-17/h2-5,7-10H,6,11-15H2,1H3
InChIKeyFHPQZOHCZNJPNT-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.70
Rot. Bonds3

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

(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 55461375) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID55461375
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C22H23FN2OS/c1-16-20-18(23)9-5-10-19(20)27-21(16)22(26)25-12-6-11-24(13-14-25)15-17-7-3-2-4-8-17/h2-5,7-10H,6,11-15H2,1H3
InChIKeyFHPQZOHCZNJPNT-UHFFFAOYSA-N
XLogP4.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55868118
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-fluorophenyl)furan-2-yl]methanone
CID 18157493
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone (CID 55461375) is (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)sc2cccc(F)c12.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is FHPQZOHCZNJPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-16-20-18(23)9-5-10-19(20)27-21(16)22(26)25-12-6-11-24(13-14-25)15-17-7-3-2-4-8-17/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 382.50 g/mol, XLogP of 4.70, 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)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 55461375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).