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

C32H31BrFN5O3 — CID 19081123

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

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea (PubChem CID 19081123) has the molecular formula C32H31BrFN5O3 and a molecular weight of 632.53 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
• PubChem CID: 19081123
• Molecular Formula: C32H31BrFN5O3
• Molecular Weight: 632.53 g/mol
• Exact Mass: 631.16
• IUPAC Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
• SMILES: O=C(Nc1cccc(Br)c1)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
• InChI: InChI=1S/C32H31BrFN5O3/c33-22-6-5-7-23(16-22)35-32(42)37-30-31(41)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)27-11-4-2-9-25(27)29(36-30)24-8-1-3-10-26(24)34/h1-11,16,20-21,30H,12-15,17-19H2,(H2,35,37,42)
• InChIKey: NKSMEPBNMMZZIN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea?

The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea (CID 19081123) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea.

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

The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea is O=C(Nc1cccc(Br)c1)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.

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

The InChIKey is NKSMEPBNMMZZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrFN5O3/c33-22-6-5-7-23(16-22)35-32(42)37-30-31(41)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)27-11-4-2-9-25(27)29(36-30)24-8-1-3-10-26(24)34/h1-11,16,20-21,30H,12-15,17-19H2,(H2,35,37,42).

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

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea has a molecular weight of 632.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 19081123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).