3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

C29H32FN5O5 — CID 118691321

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 118691321) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• PubChem CID: 118691321
• Molecular Formula: C29H32FN5O5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N(C(C)CO)C[C@@H]1C
• InChI: InChI=1S/C29H32FN5O5/c1-17-14-35(18(2)16-36)28(37)24-12-22(7-6-21-8-10-23(30)11-9-21)13-31-27(24)39-25(17)15-34(5)29(38)32-26-19(3)33-40-20(26)4/h8-13,17-18,25,36H,14-16H2,1-5H3,(H,32,38)/t17-,18?,25-/m0/s1
• InChIKey: AQGCRWSKQDYQQA-NNKBYCLSSA-N
• XLogP: 3.61
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 118691321) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N(C(C)CO)C[C@@H]1C.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The InChIKey is AQGCRWSKQDYQQA-NNKBYCLSSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-17-14-35(18(2)16-36)28(37)24-12-22(7-6-21-8-10-23(30)11-9-21)13-31-27(24)39-25(17)15-34(5)29(38)32-26-19(3)33-40-20(26)4/h8-13,17-18,25,36H,14-16H2,1-5H3,(H,32,38)/t17-,18?,25-/m0/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 549.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 118691321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).