1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea

C27H25FN6O2 — CID 145426179

About 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea

1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea (PubChem CID 145426179) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 145426179
• Molecular Formula: C27H25FN6O2
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.20
• IUPAC Name: 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
• SMILES: O=C(Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3F)cc2[nH]1)NC1CCC1
• InChI: InChI=1S/C27H25FN6O2/c28-21-10-8-15(13-23-18-6-1-2-7-19(18)25(35)34-33-23)12-20(21)16-9-11-22-24(14-16)31-26(30-22)32-27(36)29-17-4-3-5-17/h6-12,14,17H,1-5,13H2,(H,34,35)(H3,29,30,31,32,36)
• InChIKey: XRHRDKAVZABSEQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea (CID 145426179) is 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea is O=C(Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3F)cc2[nH]1)NC1CCC1.

What is the InChIKey of 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?

The InChIKey is XRHRDKAVZABSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c28-21-10-8-15(13-23-18-6-1-2-7-19(18)25(35)34-33-23)12-20(21)16-9-11-22-24(14-16)31-26(30-22)32-27(36)29-17-4-3-5-17/h6-12,14,17H,1-5,13H2,(H,34,35)(H3,29,30,31,32,36).

What are the key properties of 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea?

1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 484.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 145426179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).