[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

C23H24ClFN2O2S — CID 55474342

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H24ClFN2O2S/c1-29-15-18-21-19(25)4-2-5-20(21)30-22(18)23(28)27-11-3-10-26(12-13-27)14-16-6-8-17(24)9-7-16/h2,4-9H,3,10-15H2,1H3
InChIKeyIYQPTOIWBVKYNX-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.19
Rot. Bonds5

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 55474342) has the molecular formula C23H24ClFN2O2S and a molecular weight of 446.98 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
PubChem CID55474342
Molecular FormulaC23H24ClFN2O2S
Molecular Weight446.98 g/mol
Exact Mass446.12
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H24ClFN2O2S/c1-29-15-18-21-19(25)4-2-5-20(21)30-22(18)23(28)27-11-3-10-26(12-13-27)14-16-6-8-17(24)9-7-16/h2,4-9H,3,10-15H2,1H3
InChIKeyIYQPTOIWBVKYNX-UHFFFAOYSA-N
XLogP5.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 31280944
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55933270
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395446

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone (CID 55474342) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is COCc1c(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)sc2cccc(F)c12.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is IYQPTOIWBVKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2S/c1-29-15-18-21-19(25)4-2-5-20(21)30-22(18)23(28)27-11-3-10-26(12-13-27)14-16-6-8-17(24)9-7-16/h2,4-9H,3,10-15H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 446.98 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 55474342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).