[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C19H22FN3OS — CID 138387242

IUPAC[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCCN(c2ccncc2F)CC1
InChIInChI=1S/C19H22FN3OS/c20-16-12-21-7-6-17(16)22-8-3-9-23(11-10-22)19(24)15-13-25-18-5-2-1-4-14(15)18/h6-7,12-13H,1-5,8-11H2
InChIKeyXALWFGYKFFHZMP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.51
Rot. Bonds2

About [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 138387242) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID138387242
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CCCN(c2ccncc2F)CC1
InChIInChI=1S/C19H22FN3OS/c20-16-12-21-7-6-17(16)22-8-3-9-23(11-10-22)19(24)15-13-25-18-5-2-1-4-14(15)18/h6-7,12-13H,1-5,8-11H2
InChIKeyXALWFGYKFFHZMP-UHFFFAOYSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 138385685
2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 29028742
[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 137338139
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
1-(3-fluoro-4-pyridinyl)-4-prop-1-en-2-ylpiperazine
CID 155454771
[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022974
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 131931744
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 138387242) is [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1CCCN(c2ccncc2F)CC1.
What is the InChIKey of [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is XALWFGYKFFHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c20-16-12-21-7-6-17(16)22-8-3-9-23(11-10-22)19(24)15-13-25-18-5-2-1-4-14(15)18/h6-7,12-13H,1-5,8-11H2.
What are the key properties of [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 359.47 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 138387242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).