1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C19H17FN4O4 — CID 10045543

About 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 10045543) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 10045543
• Molecular Formula: C19H17FN4O4
• Molecular Weight: 384.37 g/mol
• Exact Mass: 384.12
• IUPAC Name: 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(F)cc(OC3=CN4C(=O)OC[C@@H]4C3)c2)cn1
• InChI: InChI=1S/C19H17FN4O4/c1-11-2-3-13(8-21-11)22-18(25)23-14-4-12(20)5-16(6-14)28-17-7-15-10-27-19(26)24(15)9-17/h2-6,8-9,15H,7,10H2,1H3,(H2,22,23,25)/t15-/m0/s1
• InChIKey: RVZMOQJYSAFLSP-HNNXBMFYSA-N
• XLogP: 3.62
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.37
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 10045543) is 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(F)cc(OC3=CN4C(=O)OC[C@@H]4C3)c2)cn1.

What is the InChIKey of 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is RVZMOQJYSAFLSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-11-2-3-13(8-21-11)22-18(25)23-14-4-12(20)5-16(6-14)28-17-7-15-10-27-19(26)24(15)9-17/h2-6,8-9,15H,7,10H2,1H3,(H2,22,23,25)/t15-/m0/s1.

What are the key properties of 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?

1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 384.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 10045543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).