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

C32H33FN6O3 — CID 19081129

IUPAC1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
SMILESNc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIInChI=1S/C32H33FN6O3/c33-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)31(41)30(36-29)37-32(42)35-23-7-5-6-22(34)16-23/h1-11,16,20-21,30H,12-15,17-19,34H2,(H2,35,37,42)
InChIKeyMIPBCURNWRVPJM-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.39
Rot. Bonds5

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

1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 19081129) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID19081129
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
SMILESNc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIInChI=1S/C32H33FN6O3/c33-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)31(41)30(36-29)37-32(42)35-23-7-5-6-22(34)16-23/h1-11,16,20-21,30H,12-15,17-19,34H2,(H2,35,37,42)
InChIKeyMIPBCURNWRVPJM-UHFFFAOYSA-N
XLogP4.39
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea (CID 19081129) is 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea is Nc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is MIPBCURNWRVPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c33-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)39(19-28(40)38-17-20-12-13-21(18-38)15-14-20)31(41)30(36-29)37-32(42)35-23-7-5-6-22(34)16-23/h1-11,16,20-21,30H,12-15,17-19,34H2,(H2,35,37,42).
What are the key properties of 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 568.65 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 19081129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).