3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one

C22H23FN2O2S — CID 87051563

IUPAC3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one
SMILESCc1sc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)N1CCCCCC1
InChIInChI=1S/C22H23FN2O2S/c1-15-19(21(26)24-11-4-2-3-5-12-24)20-18(28-15)10-13-25(22(20)27)14-16-6-8-17(23)9-7-16/h6-10,13H,2-5,11-12,14H2,1H3
InChIKeyBHTNBKFZKIHUQO-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.58
Rot. Bonds3

About 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one

3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one (PubChem CID 87051563) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one
PubChem CID87051563
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one
SMILESCc1sc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)N1CCCCCC1
InChIInChI=1S/C22H23FN2O2S/c1-15-19(21(26)24-11-4-2-3-5-12-24)20-18(28-15)10-13-25(22(20)27)14-16-6-8-17(23)9-7-16/h6-10,13H,2-5,11-12,14H2,1H3
InChIKeyBHTNBKFZKIHUQO-UHFFFAOYSA-N
XLogP4.58
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)thieno[3,2-c]pyridin-4-one
CID 91927407
5-benzyl-2-(piperidine-1-carbonyl)thieno[3,2-c]pyridin-4-one
CID 53134849
2-methyl-5-propyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[3,2-c]pyridin-4-one
CID 53167263
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207
N-cyclopropyl-5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carboxamide
CID 71838282
(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
[7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-piperidin-1-ylmethanone
CID 91144520
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
6-[(4-methoxyphenyl)methyl]-2-methyl-3-(pyrrolidine-1-carbonyl)-1,6-naphthyridin-5-one
CID 20946748
[1-ethyl-4-(4-fluorophenyl)pyrrol-2-yl]-piperidin-1-ylmethanone
CID 53147821
6-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70751173

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one (CID 87051563) is 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one is Cc1sc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is BHTNBKFZKIHUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-15-19(21(26)24-11-4-2-3-5-12-24)20-18(28-15)10-13-25(22(20)27)14-16-6-8-17(23)9-7-16/h6-10,13H,2-5,11-12,14H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one?
3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 398.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-5-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 87051563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).