(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C29H32N4O3 — CID 46903564

IUPAC(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21-17-33(22(2)20-34)29(35)26-15-24(12-13-25-11-7-8-14-30-25)16-31-28(26)36-27(21)19-32(3)18-23-9-5-4-6-10-23/h4-11,14-16,21-22,27,34H,17-20H2,1-3H3/t21-,22-,27+/m0/s1
InChIKeyBTFYDJWJLJBFTD-BCQCSXDESA-N
MW484.60 g/mol
LogP3.23
Rot. Bonds6

About (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 46903564) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID46903564
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21-17-33(22(2)20-34)29(35)26-15-24(12-13-25-11-7-8-14-30-25)16-31-28(26)36-27(21)19-32(3)18-23-9-5-4-6-10-23/h4-11,14-16,21-22,27,34H,17-20H2,1-3H3/t21-,22-,27+/m0/s1
InChIKeyBTFYDJWJLJBFTD-BCQCSXDESA-N
XLogP3.23
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 46903564) is (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is BTFYDJWJLJBFTD-BCQCSXDESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-21-17-33(22(2)20-34)29(35)26-15-24(12-13-25-11-7-8-14-30-25)16-31-28(26)36-27(21)19-32(3)18-23-9-5-4-6-10-23/h4-11,14-16,21-22,27,34H,17-20H2,1-3H3/t21-,22-,27+/m0/s1.
What are the key properties of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 484.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 46903564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).