[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol

C19H20FN3OS — CID 142175851

IUPAC[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCSc1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C19H20FN3OS/c1-25-17-11-14(8-10-21-17)19-18(13-4-6-15(20)7-5-13)22-9-2-3-16(12-24)23-19/h4-11,16,23-24H,2-3,12H2,1H3/b19-18-,22-9-/t16-/m0/s1
InChIKeyURDKXGCWGMOGLI-FIOUAKNXSA-N
MW357.45 g/mol
LogP3.58
Rot. Bonds4

About [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol

[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (PubChem CID 142175851) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol.

Molecular Properties

Compound Name[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
PubChem CID142175851
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCSc1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C19H20FN3OS/c1-25-17-11-14(8-10-21-17)19-18(13-4-6-15(20)7-5-13)22-9-2-3-16(12-24)23-19/h4-11,16,23-24H,2-3,12H2,1H3/b19-18-,22-9-/t16-/m0/s1
InChIKeyURDKXGCWGMOGLI-FIOUAKNXSA-N
XLogP3.58
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (CID 142175851) is [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol.
What is the SMILES notation for [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The canonical SMILES for [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is CSc1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1.
What is the InChIKey of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The InChIKey is URDKXGCWGMOGLI-FIOUAKNXSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-25-17-11-14(8-10-21-17)19-18(13-4-6-15(20)7-5-13)22-9-2-3-16(12-24)23-19/h4-11,16,23-24H,2-3,12H2,1H3/b19-18-,22-9-/t16-/m0/s1.
What are the key properties of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol has a molecular weight of 357.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfanyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is sourced from PubChem (CID 142175851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).