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]-3-[3-(trifluoromethoxy)phenyl]urea

C33H31F4N5O4 — CID 67762107

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]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 67762107) has the molecular formula C33H31F4N5O4 and a molecular weight of 637.63 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]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 67762107
• Molecular Formula: C33H31F4N5O4
• Molecular Weight: 637.63 g/mol
• Exact Mass: 637.23
• 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]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1cccc(OC(F)(F)F)c1)N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
• InChI: InChI=1S/C33H31F4N5O4/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)42(19-28(43)41-17-20-12-13-21(18-41)15-14-20)31(44)30(39-29)40-32(45)38-22-6-5-7-23(16-22)46-33(35,36)37/h1-11,16,20-21,30H,12-15,17-19H2,(H2,38,40,45)/t20?,21?,30-/m0/s1
• InChIKey: UWQNTBJACXHCRG-JJEALCEASA-N
• XLogP: 5.70
• TPSA: 103.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	5.70
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]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]urea (CID 67762107) 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]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)F)c1)N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.

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]-3-[3-(trifluoromethoxy)phenyl]urea?

The InChIKey is UWQNTBJACXHCRG-JJEALCEASA-N. The full InChI is InChI=1S/C33H31F4N5O4/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)42(19-28(43)41-17-20-12-13-21(18-41)15-14-20)31(44)30(39-29)40-32(45)38-22-6-5-7-23(16-22)46-33(35,36)37/h1-11,16,20-21,30H,12-15,17-19H2,(H2,38,40,45)/t20?,21?,30-/m0/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]-3-[3-(trifluoromethoxy)phenyl]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]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 637.63 g/mol, XLogP of 5.70, 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]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 67762107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).