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

C32H38FN5O6 — CID 44504348

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

1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44504348) has the molecular formula C32H38FN5O6 and a molecular weight of 607.68 g/mol. Its IUPAC name is 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 44504348
• Molecular Formula: C32H38FN5O6
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.28
• IUPAC Name: 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C32H38FN5O6/c1-20-17-38(21(2)19-39)30(40)16-22-15-26(35-31(41)34-24-7-5-23(33)6-8-24)11-14-28(22)44-29(20)18-37(3)32(42)36-25-9-12-27(43-4)13-10-25/h5-15,20-21,29,39H,16-19H2,1-4H3,(H,36,42)(H2,34,35,41)/t20-,21+,29-/m0/s1
• InChIKey: AJUXXDIZFVFWDB-FONBTEPMSA-N
• XLogP: 4.79
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44504348) is 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

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

The InChIKey is AJUXXDIZFVFWDB-FONBTEPMSA-N. The full InChI is InChI=1S/C32H38FN5O6/c1-20-17-38(21(2)19-39)30(40)16-22-15-26(35-31(41)34-24-7-5-23(33)6-8-24)11-14-28(22)44-29(20)18-37(3)32(42)36-25-9-12-27(43-4)13-10-25/h5-15,20-21,29,39H,16-19H2,1-4H3,(H,36,42)(H2,34,35,41)/t20-,21+,29-/m0/s1.

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

1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 607.68 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44504348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).