(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C27H35FN4O3 — CID 54625245

IUPAC(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-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#CCN(C)C)cnc2O[C@H]1CN(C)Cc1ccccc1F
InChIInChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m0/s1
InChIKeyVFKJMYCCVOFSSP-RLSLOFABSA-N
MW482.60 g/mol
LogP2.49
Rot. Bonds7

About (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54625245) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54625245
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-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#CCN(C)C)cnc2O[C@H]1CN(C)Cc1ccccc1F
InChIInChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m0/s1
InChIKeyVFKJMYCCVOFSSP-RLSLOFABSA-N
XLogP2.49
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.49
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 (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54625245) is (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-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#CCN(C)C)cnc2O[C@H]1CN(C)Cc1ccccc1F.
What is the InChIKey of (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is VFKJMYCCVOFSSP-RLSLOFABSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m0/s1.
What are the key properties of (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 482.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54625245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).