N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide

C28H31ClFN5O2 — CID 93157382

About N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 93157382) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
• PubChem CID: 93157382
• Molecular Formula: C28H31ClFN5O2
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H31ClFN5O2/c1-3-20(2)35(28(37)21-8-6-9-22(30)18-21)19-27(36)34-15-7-14-33(16-17-34)26-13-12-25(31-32-26)23-10-4-5-11-24(23)29/h4-6,8-13,18,20H,3,7,14-17,19H2,1-2H3/t20-/m0/s1
• InChIKey: BTMVBXLAGADXFM-FQEVSTJZSA-N
• XLogP: 4.92
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide (CID 93157382) is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide is CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The InChIKey is BTMVBXLAGADXFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-3-20(2)35(28(37)21-8-6-9-22(30)18-21)19-27(36)34-15-7-14-33(16-17-34)26-13-12-25(31-32-26)23-10-4-5-11-24(23)29/h4-6,8-13,18,20H,3,7,14-17,19H2,1-2H3/t20-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 524.04 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 93157382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).