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

C30H37N5O4 — CID 70126843

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

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 70126843) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
• PubChem CID: 70126843
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)N[C@@H]2N=C(C(C)C)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
• InChI: InChI=1S/C30H37N5O4/c1-19(2)27-24-9-4-5-10-25(24)35(18-26(36)34-16-20-11-12-21(17-34)14-13-20)29(37)28(32-27)33-30(38)31-22-7-6-8-23(15-22)39-3/h4-10,15,19-21,28H,11-14,16-18H2,1-3H3,(H2,31,33,38)/t20?,21?,28-/m0/s1
• InChIKey: QODFOIDYFANXQF-ZAFMFWTISA-N
• XLogP: 4.28
• TPSA: 103.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea (CID 70126843) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea.

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

The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@@H]2N=C(C(C)C)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]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea?

The InChIKey is QODFOIDYFANXQF-ZAFMFWTISA-N. The full InChI is InChI=1S/C30H37N5O4/c1-19(2)27-24-9-4-5-10-25(24)35(18-26(36)34-16-20-11-12-21(17-34)14-13-20)29(37)28(32-27)33-30(38)31-22-7-6-8-23(15-22)39-3/h4-10,15,19-21,28H,11-14,16-18H2,1-3H3,(H2,31,33,38)/t20?,21?,28-/m0/s1.

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

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 531.66 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 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]-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 70126843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).