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

C27H33FN4O4 — CID 54624940

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

1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 54624940) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 54624940
• Molecular Formula: C27H33FN4O4
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C27H33FN4O4/c1-17(2)30-27(35)31(5)15-24-18(3)14-32(19(4)16-33)26(34)23-12-21(13-29-25(23)36-24)7-6-20-8-10-22(28)11-9-20/h8-13,17-19,24,33H,14-16H2,1-5H3,(H,30,35)/t18-,19+,24+/m1/s1
• InChIKey: GXYYJMXVRBAAHD-IMWIBFENSA-N
• XLogP: 2.89
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 54624940) is 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea.

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

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

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

The InChIKey is GXYYJMXVRBAAHD-IMWIBFENSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-17(2)30-27(35)31(5)15-24-18(3)14-32(19(4)16-33)26(34)23-12-21(13-29-25(23)36-24)7-6-20-8-10-22(28)11-9-20/h8-13,17-19,24,33H,14-16H2,1-5H3,(H,30,35)/t18-,19+,24+/m1/s1.

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

1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 496.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 54624940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).