1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea

C27H33FN4O4 — CID 54620849

About 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea

1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea (PubChem CID 54620849) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea
• PubChem CID: 54620849
• Molecular Formula: C27H33FN4O4
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea
• SMILES: CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C27H33FN4O4/c1-5-12-29-27(35)31(4)16-24-18(2)15-32(19(3)17-33)26(34)22-13-20(14-30-25(22)36-24)10-11-21-8-6-7-9-23(21)28/h6-9,13-14,18-19,24,33H,5,12,15-17H2,1-4H3,(H,29,35)/t18-,19+,24-/m0/s1
• InChIKey: QCJKOGQIZFDQTI-GLDPYIMESA-N
• XLogP: 2.89
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• 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,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea?

The IUPAC name of 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea (CID 54620849) is 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea.

What is the SMILES notation for 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea?

The canonical SMILES for 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea is CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea?

The InChIKey is QCJKOGQIZFDQTI-GLDPYIMESA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-5-12-29-27(35)31(4)16-24-18(2)15-32(19(3)17-33)26(34)22-13-20(14-30-25(22)36-24)10-11-21-8-6-7-9-23(21)28/h6-9,13-14,18-19,24,33H,5,12,15-17H2,1-4H3,(H,29,35)/t18-,19+,24-/m0/s1.

What are the key properties of 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea?

1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea has a molecular weight of 496.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-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-propylurea is sourced from PubChem (CID 54620849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).