1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

C21H21FN4O3 — CID 36510169

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 36510169) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
• PubChem CID: 36510169
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
• SMILES: Cn1ccnc1[C@@H](NC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O3/c1-26-11-10-23-20(26)19(15-6-2-3-7-16(15)22)25-21(27)24-12-14-13-28-17-8-4-5-9-18(17)29-14/h2-11,14,19H,12-13H2,1H3,(H2,24,25,27)/t14-,19-/m0/s1
• InChIKey: PLAIHSLPNOKMCZ-LIRRHRJNSA-N
• XLogP: 2.79
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?

The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 36510169) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?

The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is Cn1ccnc1[C@@H](NC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1F.

What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?

The InChIKey is PLAIHSLPNOKMCZ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26-11-10-23-20(26)19(15-6-2-3-7-16(15)22)25-21(27)24-12-14-13-28-17-8-4-5-9-18(17)29-14/h2-11,14,19H,12-13H2,1H3,(H2,24,25,27)/t14-,19-/m0/s1.

What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 396.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 36510169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).