1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea

C26H31N5O2 — CID 11812363

About 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea

1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea (PubChem CID 11812363) has the molecular formula C26H31N5O2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea.

Molecular Properties

• Compound Name: 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea
• PubChem CID: 11812363
• Molecular Formula: C26H31N5O2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.25
• IUPAC Name: 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea
• SMILES: Cc1cccc(N[14C](=O)NC2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1
• InChI: InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/i26+2
• InChIKey: QYERABWMFRRINX-XTTHZMQRSA-N
• XLogP: 3.99
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea?

The IUPAC name of 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea (CID 11812363) is 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea.

What is the SMILES notation for 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea?

The canonical SMILES for 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea is Cc1cccc(N[14C](=O)NC2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.

What is the InChIKey of 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea?

The InChIKey is QYERABWMFRRINX-XTTHZMQRSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/i26+2.

What are the key properties of 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea?

1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea has a molecular weight of 447.56 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)(14C)urea is sourced from PubChem (CID 11812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).