N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide

C26H29FN4O3 — CID 42857566

About N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide

N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 42857566) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 42857566
• Molecular Formula: C26H29FN4O3
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: COc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4F)cn3)CC2)c1OC
• InChI: InChI=1S/C26H29FN4O3/c1-33-23-10-5-7-19(25(23)34-2)18-30-13-6-14-31(16-15-30)24-12-11-20(17-28-24)29-26(32)21-8-3-4-9-22(21)27/h3-5,7-12,17H,6,13-16,18H2,1-2H3,(H,29,32)
• InChIKey: ZJVFJZDXDMXIRU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide (CID 42857566) is N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide is COc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4F)cn3)CC2)c1OC.

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

The InChIKey is ZJVFJZDXDMXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-33-23-10-5-7-19(25(23)34-2)18-30-13-6-14-31(16-15-30)24-12-11-20(17-28-24)29-26(32)21-8-3-4-9-22(21)27/h3-5,7-12,17H,6,13-16,18H2,1-2H3,(H,29,32).

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

N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 464.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 42857566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).