2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide

C25H28FN5O2 — CID 86905517

About 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide

2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide (PubChem CID 86905517) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
• PubChem CID: 86905517
• Molecular Formula: C25H28FN5O2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
• SMILES: Cc1cccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c1NC(=O)c1ccccc1F
• InChI: InChI=1S/C25H28FN5O2/c1-18-7-5-9-21(23(18)28-24(32)20-8-3-4-10-22(20)26)25(33)31-12-6-11-30(13-14-31)17-19-15-27-29(2)16-19/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3,(H,28,32)
• InChIKey: OOIXJDHHAMLOKJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide?

The IUPAC name of 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide (CID 86905517) is 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide?

The canonical SMILES for 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide is Cc1cccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c1NC(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide?

The InChIKey is OOIXJDHHAMLOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-18-7-5-9-21(23(18)28-24(32)20-8-3-4-10-22(20)26)25(33)31-12-6-11-30(13-14-31)17-19-15-27-29(2)16-19/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3,(H,28,32).

What are the key properties of 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide?

2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 86905517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).