1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea

C34H36FN5O4 — CID 67688033

About 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea (PubChem CID 67688033) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea
• PubChem CID: 67688033
• Molecular Formula: C34H36FN5O4
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.28
• IUPAC Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea
• SMILES: CCOc1cccc(N(C(N)=O)[C@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
• InChI: InChI=1S/C34H36FN5O4/c1-2-44-25-9-7-8-24(18-25)40(34(36)43)32-33(42)39(21-30(41)38-19-22-14-15-23(20-38)17-16-22)29-13-6-4-11-27(29)31(37-32)26-10-3-5-12-28(26)35/h3-13,18,22-23,32H,2,14-17,19-21H2,1H3,(H2,36,43)/t22?,23?,32-/m1/s1
• InChIKey: KVPCBUHTGIFNIR-WGAKKPHLSA-N
• XLogP: 4.97
• TPSA: 108.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea?

The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea (CID 67688033) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea?

The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea is CCOc1cccc(N(C(N)=O)[C@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1.

What is the InChIKey of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea?

The InChIKey is KVPCBUHTGIFNIR-WGAKKPHLSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-2-44-25-9-7-8-24(18-25)40(34(36)43)32-33(42)39(21-30(41)38-19-22-14-15-23(20-38)17-16-22)29-13-6-4-11-27(29)31(37-32)26-10-3-5-12-28(26)35/h3-13,18,22-23,32H,2,14-17,19-21H2,1H3,(H2,36,43)/t22?,23?,32-/m1/s1.

What are the key properties of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea?

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea has a molecular weight of 597.69 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea is sourced from PubChem (CID 67688033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).