3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

C29H34FN5O2 — CID 93156956

About 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (PubChem CID 93156956) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• PubChem CID: 93156956
• Molecular Formula: C29H34FN5O2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.27
• IUPAC Name: 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C29H34FN5O2/c1-3-22(2)20-35(29(37)24-11-7-12-25(30)19-24)21-28(36)34-16-8-15-33(17-18-34)27-14-13-26(31-32-27)23-9-5-4-6-10-23/h4-7,9-14,19,22H,3,8,15-18,20-21H2,1-2H3/t22-/m0/s1
• InChIKey: GBOHTWMJELGWHM-QFIPXVFZSA-N
• XLogP: 4.51
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The IUPAC name of 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (CID 93156956) is 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The canonical SMILES for 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is CC[C@H](C)CN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The InChIKey is GBOHTWMJELGWHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-3-22(2)20-35(29(37)24-11-7-12-25(30)19-24)21-28(36)34-16-8-15-33(17-18-34)27-14-13-26(31-32-27)23-9-5-4-6-10-23/h4-7,9-14,19,22H,3,8,15-18,20-21H2,1-2H3/t22-/m0/s1.

What are the key properties of 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide has a molecular weight of 503.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is sourced from PubChem (CID 93156956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).