1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C23H21N5O3 — CID 10047467

About 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10047467) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 10047467
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: COc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cn1
• InChI: InChI=1S/C23H21N5O3/c1-28-18-11-7-6-10-17(18)20(15-8-4-3-5-9-15)26-21(22(28)29)27-23(30)25-16-12-13-19(31-2)24-14-16/h3-14,21H,1-2H3,(H2,25,27,30)/t21-/m0/s1
• InChIKey: MFXQSYUHIXQSHA-NRFANRHFSA-N
• XLogP: 3.05
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10047467) is 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is COc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cn1.

What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The InChIKey is MFXQSYUHIXQSHA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-28-18-11-7-6-10-17(18)20(15-8-4-3-5-9-15)26-21(22(28)29)27-23(30)25-16-12-13-19(31-2)24-14-16/h3-14,21H,1-2H3,(H2,25,27,30)/t21-/m0/s1.

What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 415.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10047467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).