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

C28H35FN4O4 — CID 54630873

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

1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (PubChem CID 54630873) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
• PubChem CID: 54630873
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(C3=CCCCC3)cc2C1=O
• InChI: InChI=1S/C28H35FN4O4/c1-18-15-33(19(2)17-34)27(35)24-12-21(20-8-5-4-6-9-20)14-30-26(24)37-25(18)16-32(3)28(36)31-23-11-7-10-22(29)13-23/h7-8,10-14,18-19,25,34H,4-6,9,15-17H2,1-3H3,(H,31,36)/t18-,19+,25+/m0/s1
• InChIKey: IQJPFBRAERWZHU-OSWQYVSFSA-N
• XLogP: 4.56
• 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	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea (CID 54630873) is 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2ncc(C3=CCCCC3)cc2C1=O.

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

The InChIKey is IQJPFBRAERWZHU-OSWQYVSFSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-18-15-33(19(2)17-34)27(35)24-12-21(20-8-5-4-6-9-20)14-30-26(24)37-25(18)16-32(3)28(36)31-23-11-7-10-22(29)13-23/h7-8,10-14,18-19,25,34H,4-6,9,15-17H2,1-3H3,(H,31,36)/t18-,19+,25+/m0/s1.

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

1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea has a molecular weight of 510.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 54630873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).