[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone

C18H19FN2O2S — CID 90630052

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H19FN2O2S/c1-23-17-14(6-4-9-20-17)18(22)21-10-8-16(24-12-11-21)13-5-2-3-7-15(13)19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyMYQWXJWUZXXIRF-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.55
Rot. Bonds3

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 90630052) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID90630052
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H19FN2O2S/c1-23-17-14(6-4-9-20-17)18(22)21-10-8-16(24-12-11-21)13-5-2-3-7-15(13)19/h2-7,9,16H,8,10-12H2,1H3
InChIKeyMYQWXJWUZXXIRF-UHFFFAOYSA-N
XLogP3.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630171
[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630266
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56811767
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95617040
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone (CID 90630052) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is MYQWXJWUZXXIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-23-17-14(6-4-9-20-17)18(22)21-10-8-16(24-12-11-21)13-5-2-3-7-15(13)19/h2-7,9,16H,8,10-12H2,1H3.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 346.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 90630052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).