3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

C28H38FN5O5 — CID 54613877

About 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 54613877) has the molecular formula C28H38FN5O5 and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• PubChem CID: 54613877
• Molecular Formula: C28H38FN5O5
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.29
• IUPAC Name: 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2
• InChI: InChI=1S/C28H38FN5O5/c1-17(2)30-27(37)31-23-10-11-24-20(12-23)13-26(36)34(19(4)16-35)14-18(3)25(39-24)15-33(5)28(38)32-22-8-6-21(29)7-9-22/h6-12,17-19,25,35H,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19+,25+/m0/s1
• InChIKey: COELXGSSMKCDHI-OSWQYVSFSA-N
• XLogP: 3.67
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 54613877) is 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2.

What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The InChIKey is COELXGSSMKCDHI-OSWQYVSFSA-N. The full InChI is InChI=1S/C28H38FN5O5/c1-17(2)30-27(37)31-23-10-11-24-20(12-23)13-26(36)34(19(4)16-35)14-18(3)25(39-24)15-33(5)28(38)32-22-8-6-21(29)7-9-22/h6-12,17-19,25,35H,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19+,25+/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea has a molecular weight of 543.64 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54613877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).