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

C28H35FN4O4 — CID 54627691

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

3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54627691) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• PubChem CID: 54627691
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• SMILES: CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2
• InChI: InChI=1S/C28H35FN4O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)37-25(19(3)15-33(27(24)35)20(4)17-34)16-32(5)28(36)31-23-11-7-10-22(29)13-23/h7,10-14,18-20,25,34H,8,15-17H2,1-5H3,(H,31,36)/t19-,20+,25-/m0/s1
• InChIKey: XODQBJYNJQCQGO-DFIYOIEZSA-N
• XLogP: 4.00
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.00
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 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 54627691) is 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-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-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2.

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

The InChIKey is XODQBJYNJQCQGO-DFIYOIEZSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)37-25(19(3)15-33(27(24)35)20(4)17-34)16-32(5)28(36)31-23-11-7-10-22(29)13-23/h7,10-14,18-20,25,34H,8,15-17H2,1-5H3,(H,31,36)/t19-,20+,25-/m0/s1.

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

3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 510.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).