(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one

C17H22FN5O2 — CID 154761164

IUPAC(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one
SMILESCCN1C(=O)CO[C@@H](CNCc2ccncc2F)[C@@H]1c1nccn1C
InChIInChI=1S/C17H22FN5O2/c1-3-23-15(24)11-25-14(16(23)17-21-6-7-22(17)2)10-20-8-12-4-5-19-9-13(12)18/h4-7,9,14,16,20H,3,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyQJKFBDBWCXVPQJ-GOEBONIOSA-N
MW347.39 g/mol
LogP1.03
Rot. Bonds6

About (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one

(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one (PubChem CID 154761164) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one.

Molecular Properties

Compound Name(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one
PubChem CID154761164
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one
SMILESCCN1C(=O)CO[C@@H](CNCc2ccncc2F)[C@@H]1c1nccn1C
InChIInChI=1S/C17H22FN5O2/c1-3-23-15(24)11-25-14(16(23)17-21-6-7-22(17)2)10-20-8-12-4-5-19-9-13(12)18/h4-7,9,14,16,20H,3,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyQJKFBDBWCXVPQJ-GOEBONIOSA-N
XLogP1.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one?
The IUPAC name of (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one (CID 154761164) is (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one.
What is the SMILES notation for (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one?
The canonical SMILES for (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one is CCN1C(=O)CO[C@@H](CNCc2ccncc2F)[C@@H]1c1nccn1C.
What is the InChIKey of (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one?
The InChIKey is QJKFBDBWCXVPQJ-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-3-23-15(24)11-25-14(16(23)17-21-6-7-22(17)2)10-20-8-12-4-5-19-9-13(12)18/h4-7,9,14,16,20H,3,8,10-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one?
(5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one has a molecular weight of 347.39 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4-ethyl-6-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5-(1-methylimidazol-2-yl)morpholin-3-one is sourced from PubChem (CID 154761164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).