1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea

C25H25Cl2N5O3 — CID 46053585

About 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea

1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea (PubChem CID 46053585) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 46053585
• Molecular Formula: C25H25Cl2N5O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)cc1
• InChI: InChI=1S/C25H25Cl2N5O3/c1-35-20-7-4-18(5-8-20)29-25(34)30-19-6-10-23(28-16-19)31-11-2-12-32(14-13-31)24(33)21-9-3-17(26)15-22(21)27/h3-10,15-16H,2,11-14H2,1H3,(H2,29,30,34)
• InChIKey: MFYVQZJPNOEDKF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea (CID 46053585) is 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea.

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

The canonical SMILES for 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)cc1.

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

The InChIKey is MFYVQZJPNOEDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-35-20-7-4-18(5-8-20)29-25(34)30-19-6-10-23(28-16-19)31-11-2-12-32(14-13-31)24(33)21-9-3-17(26)15-22(21)27/h3-10,15-16H,2,11-14H2,1H3,(H2,29,30,34).

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

1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea has a molecular weight of 514.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 46053585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).