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

C21H25FN4O — CID 142175892

IUPAC[(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCCCNc1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C21H25FN4O/c1-2-10-23-19-13-16(9-12-24-19)21-20(15-5-7-17(22)8-6-15)25-11-3-4-18(14-27)26-21/h5-9,11-13,18,26-27H,2-4,10,14H2,1H3,(H,23,24)/b21-20-,25-11-/t18-/m0/s1
InChIKeyHFOGMYULIFUQQR-FCIIPCSQSA-N
MW368.46 g/mol
LogP3.68
Rot. Bonds6

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

[(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (PubChem CID 142175892) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol.

Molecular Properties

Compound Name[(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
PubChem CID142175892
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name[(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
SMILESCCCNc1cc(/C2=C(c3ccc(F)cc3)/N=C\CC[C@@H](CO)N2)ccn1
InChIInChI=1S/C21H25FN4O/c1-2-10-23-19-13-16(9-12-24-19)21-20(15-5-7-17(22)8-6-15)25-11-3-4-18(14-27)26-21/h5-9,11-13,18,26-27H,2-4,10,14H2,1H3,(H,23,24)/b21-20-,25-11-/t18-/m0/s1
InChIKeyHFOGMYULIFUQQR-FCIIPCSQSA-N
XLogP3.68
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The IUPAC name of [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol (CID 142175892) is [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-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-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The canonical SMILES for [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is CCCNc1cc(/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-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
The InChIKey is HFOGMYULIFUQQR-FCIIPCSQSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-2-10-23-19-13-16(9-12-24-19)21-20(15-5-7-17(22)8-6-15)25-11-3-4-18(14-27)26-21/h5-9,11-13,18,26-27H,2-4,10,14H2,1H3,(H,23,24)/b21-20-,25-11-/t18-/m0/s1.
What are the key properties of [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol?
[(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol has a molecular weight of 368.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,8S)-3-(4-fluorophenyl)-2-[2-(propylamino)-4-pyridinyl]-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol is sourced from PubChem (CID 142175892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).