1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea

C27H34N4O4 — CID 54630741

About 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea

1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea (PubChem CID 54630741) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea
• PubChem CID: 54630741
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O
• InChI: InChI=1S/C27H34N4O4/c1-18-15-31(19(2)17-32)26(33)23-13-21(20-9-7-8-10-20)14-28-25(23)35-24(18)16-30(3)27(34)29-22-11-5-4-6-12-22/h4-6,9,11-14,18-19,24,32H,7-8,10,15-17H2,1-3H3,(H,29,34)/t18-,19+,24-/m0/s1
• InChIKey: JJOVWKSYGTVCJK-GLDPYIMESA-N
• XLogP: 4.03
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea (CID 54630741) is 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea.

What is the SMILES notation for 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea?

The canonical SMILES for 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O.

What is the InChIKey of 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea?

The InChIKey is JJOVWKSYGTVCJK-GLDPYIMESA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-15-31(19(2)17-32)26(33)23-13-21(20-9-7-8-10-20)14-28-25(23)35-24(18)16-30(3)27(34)29-22-11-5-4-6-12-22/h4-6,9,11-14,18-19,24,32H,7-8,10,15-17H2,1-3H3,(H,29,34)/t18-,19+,24-/m0/s1.

What are the key properties of 1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea?

1-[[(2R,3S)-8-(cyclopenten-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]-1-methyl-3-phenylurea has a molecular weight of 478.59 g/mol, XLogP of 4.03, 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-(cyclopenten-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]-1-methyl-3-phenylurea is sourced from PubChem (CID 54630741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).