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

C24H22Cl3N5O2 — CID 83290375

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

1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 83290375) has the molecular formula C24H22Cl3N5O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 83290375
• Molecular Formula: C24H22Cl3N5O2
• Molecular Weight: 518.83 g/mol
• Exact Mass: 517.08
• IUPAC Name: 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc1)Nc1ccccc1Cl
• InChI: InChI=1S/C24H22Cl3N5O2/c25-16-6-8-18(20(27)14-16)23(33)32-11-3-10-31(12-13-32)22-9-7-17(15-28-22)29-24(34)30-21-5-2-1-4-19(21)26/h1-2,4-9,14-15H,3,10-13H2,(H2,29,30,34)
• InChIKey: GLWRVHFBVZRJCP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 83290375) is 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc1)Nc1ccccc1Cl.

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

The InChIKey is GLWRVHFBVZRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N5O2/c25-16-6-8-18(20(27)14-16)23(33)32-11-3-10-31(12-13-32)22-9-7-17(15-28-22)29-24(34)30-21-5-2-1-4-19(21)26/h1-2,4-9,14-15H,3,10-13H2,(H2,29,30,34).

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

1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 518.83 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 83290375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).