1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea

C28H33FN4O3S — CID 87509812

About 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea

1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea (PubChem CID 87509812) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea
• PubChem CID: 87509812
• Molecular Formula: C28H33FN4O3S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea
• SMILES: COc1ccc(CCn2cnc3cc(N(S)C(=O)NC4CC5CC(C4C)C5(C)C)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C28H33FN4O3S/c1-16-22-11-18(28(22,2)3)12-24(16)31-27(35)33(37)19-6-8-21-25(13-19)30-15-32(26(21)34)10-9-17-5-7-20(36-4)14-23(17)29/h5-8,13-16,18,22,24,37H,9-12H2,1-4H3,(H,31,35)
• InChIKey: XUDWHVXEUBWKTA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 76.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?

The IUPAC name of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea (CID 87509812) is 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea.

What is the SMILES notation for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?

The canonical SMILES for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea is COc1ccc(CCn2cnc3cc(N(S)C(=O)NC4CC5CC(C4C)C5(C)C)ccc3c2=O)c(F)c1.

What is the InChIKey of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?

The InChIKey is XUDWHVXEUBWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-16-22-11-18(28(22,2)3)12-24(16)31-27(35)33(37)19-6-8-21-25(13-19)30-15-32(26(21)34)10-9-17-5-7-20(36-4)14-23(17)29/h5-8,13-16,18,22,24,37H,9-12H2,1-4H3,(H,31,35).

What are the key properties of 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea?

1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea has a molecular weight of 524.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-1-sulfanyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)urea is sourced from PubChem (CID 87509812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).