(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C23H33N3O3 — CID 54619254

IUPAC(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCNC[C@H]1Oc2ncc(C#CC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17+,21-/m1/s1
InChIKeyPFFBWYBXOPTHIK-LLGFUMIMSA-N
MW399.54 g/mol
LogP2.45
Rot. Bonds4

About (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54619254) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54619254
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCNC[C@H]1Oc2ncc(C#CC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17+,21-/m1/s1
InChIKeyPFFBWYBXOPTHIK-LLGFUMIMSA-N
XLogP2.45
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54619254) is (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CNC[C@H]1Oc2ncc(C#CC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is PFFBWYBXOPTHIK-LLGFUMIMSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17+,21-/m1/s1.
What are the key properties of (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 399.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54619254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).