1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

C26H28FN5O3 — CID 46053513

About 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 46053513) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 46053513
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: COc1ccccc1C(=O)N1CCCN(c2ccc(NC(=O)Nc3ccc(C)c(F)c3)cn2)CC1
• InChI: InChI=1S/C26H28FN5O3/c1-18-8-9-19(16-22(18)27)29-26(34)30-20-10-11-24(28-17-20)31-12-5-13-32(15-14-31)25(33)21-6-3-4-7-23(21)35-2/h3-4,6-11,16-17H,5,12-15H2,1-2H3,(H2,29,30,34)
• InChIKey: PEDOUWIDZHQTJB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 46053513) is 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is COc1ccccc1C(=O)N1CCCN(c2ccc(NC(=O)Nc3ccc(C)c(F)c3)cn2)CC1.

What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The InChIKey is PEDOUWIDZHQTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-18-8-9-19(16-22(18)27)29-26(34)30-20-10-11-24(28-17-20)31-12-5-13-32(15-14-31)25(33)21-6-3-4-7-23(21)35-2/h3-4,6-11,16-17H,5,12-15H2,1-2H3,(H2,29,30,34).

What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 477.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 46053513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).