1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea

C33H34FN5O4 — CID 70126932

About 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea (PubChem CID 70126932) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea
• PubChem CID: 70126932
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea
• SMILES: Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(O)c1)N=C2c1ccccc1F
• InChI: InChI=1S/C33H34FN5O4/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)34)36-31(37-33(43)35-23-7-5-8-24(40)16-23)32(42)39(30(20)26)19-28(41)38-17-21-12-13-22(18-38)15-14-21/h2-11,16,21-22,31,40H,12-15,17-19H2,1H3,(H2,35,37,43)
• InChIKey: QLTDTCBOKQGDIZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea?

The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea (CID 70126932) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea.

What is the SMILES notation for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea?

The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea is Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(O)c1)N=C2c1ccccc1F.

What is the InChIKey of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea?

The InChIKey is QLTDTCBOKQGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)34)36-31(37-33(43)35-23-7-5-8-24(40)16-23)32(42)39(30(20)26)19-28(41)38-17-21-12-13-22(18-38)15-14-21/h2-11,16,21-22,31,40H,12-15,17-19H2,1H3,(H2,35,37,43).

What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea?

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea has a molecular weight of 583.66 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea is sourced from PubChem (CID 70126932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).