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-(4-hydroxy-3-methylphenyl)urea

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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)urea (PubChem CID 67687964) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)urea
PubChem CID	67687964
Molecular Formula	C33H34FN5O4
Molecular Weight	583.66 g/mol
Exact Mass	583.26
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-(4-hydroxy-3-methylphenyl)urea
SMILES	Cc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)ccc1O
InChI	InChI=1S/C33H34FN5O4/c1-20-16-23(14-15-28(20)40)35-33(43)37-31-32(42)39(19-29(41)38-17-21-10-11-22(18-38)13-12-21)27-9-5-3-7-25(27)30(36-31)24-6-2-4-8-26(24)34/h2-9,14-16,21-22,31,40H,10-13,17-19H2,1H3,(H2,35,37,43)/t21?,22?,31-/m0/s1
InChIKey	NIQCOUBBDBJSDM-WIYCPNCKSA-N
XLogP	4.82
TPSA	114.34 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)urea (CID 67687964) 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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)urea is Cc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)ccc1O.

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-(4-hydroxy-3-methylphenyl)urea?

The InChIKey is NIQCOUBBDBJSDM-WIYCPNCKSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-20-16-23(14-15-28(20)40)35-33(43)37-31-32(42)39(19-29(41)38-17-21-10-11-22(18-38)13-12-21)27-9-5-3-7-25(27)30(36-31)24-6-2-4-8-26(24)34/h2-9,14-16,21-22,31,40H,10-13,17-19H2,1H3,(H2,35,37,43)/t21?,22?,31-/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-(4-hydroxy-3-methylphenyl)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-(4-hydroxy-3-methylphenyl)urea has a molecular weight of 583.66 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 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-(4-hydroxy-3-methylphenyl)urea is sourced from PubChem (CID 67687964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).