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

C19H20FN3O3S — CID 142175815

IUPAC[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCS(=O)(=O)c1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C19H20FN3O3S/c1-27(25,26)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
InChIKeyUTGKOAKBFVDHLE-FIOUAKNXSA-N
MW389.45 g/mol
LogP2.27
Rot. Bonds4

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

[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (PubChem CID 142175815) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol.

Molecular Properties

Compound Name[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
PubChem CID142175815
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCS(=O)(=O)c1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C19H20FN3O3S/c1-27(25,26)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
InChIKeyUTGKOAKBFVDHLE-FIOUAKNXSA-N
XLogP2.27
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (CID 142175815) is [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-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-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The canonical SMILES for [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is CS(=O)(=O)c1cc(/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-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The InChIKey is UTGKOAKBFVDHLE-FIOUAKNXSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-27(25,26)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-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol has a molecular weight of 389.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is sourced from PubChem (CID 142175815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).