1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea

C26H29F2N5O3 — CID 42857771

About 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 42857771) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 42857771
• Molecular Formula: C26H29F2N5O3
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: COc1cc(CN2CCCN(c3ccc(NC(=O)Nc4ccc(F)cc4F)cn3)CC2)cc(OC)c1
• InChI: InChI=1S/C26H29F2N5O3/c1-35-21-12-18(13-22(15-21)36-2)17-32-8-3-9-33(11-10-32)25-7-5-20(16-29-25)30-26(34)31-24-6-4-19(27)14-23(24)28/h4-7,12-16H,3,8-11,17H2,1-2H3,(H2,30,31,34)
• InChIKey: LXQAMWPFAUQNLW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 42857771) is 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is COc1cc(CN2CCCN(c3ccc(NC(=O)Nc4ccc(F)cc4F)cn3)CC2)cc(OC)c1.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The InChIKey is LXQAMWPFAUQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-35-21-12-18(13-22(15-21)36-2)17-32-8-3-9-33(11-10-32)25-7-5-20(16-29-25)30-26(34)31-24-6-4-19(27)14-23(24)28/h4-7,12-16H,3,8-11,17H2,1-2H3,(H2,30,31,34).

What are the key properties of 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 497.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 42857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).