1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

C24H33FN6O2 — CID 93158157

About 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (PubChem CID 93158157) has the molecular formula C24H33FN6O2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• PubChem CID: 93158157
• Molecular Formula: C24H33FN6O2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.26
• IUPAC Name: 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)[C@H](C)CC
• InChI: InChI=1S/C24H33FN6O2/c1-4-18(3)31(24(33)26-5-2)17-23(32)30-14-6-13-29(15-16-30)22-12-11-21(27-28-22)19-7-9-20(25)10-8-19/h7-12,18H,4-6,13-17H2,1-3H3,(H,26,33)/t18-/m1/s1
• InChIKey: BQWOHXRCVJRNFT-GOSISDBHSA-N
• XLogP: 3.15
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (CID 93158157) is 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is CCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)[C@H](C)CC.

What is the InChIKey of 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The InChIKey is BQWOHXRCVJRNFT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33FN6O2/c1-4-18(3)31(24(33)26-5-2)17-23(32)30-14-6-13-29(15-16-30)22-12-11-21(27-28-22)19-7-9-20(25)10-8-19/h7-12,18H,4-6,13-17H2,1-3H3,(H,26,33)/t18-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea has a molecular weight of 456.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93158157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).