N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C29H34FN5O3 — CID 93156658

About N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 93156658) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 93156658
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C29H34FN5O3/c1-4-21(2)35(29(37)23-9-5-10-24(30)18-23)20-28(36)34-15-7-14-33(16-17-34)27-13-12-26(31-32-27)22-8-6-11-25(19-22)38-3/h5-6,8-13,18-19,21H,4,7,14-17,20H2,1-3H3/t21-/m1/s1
• InChIKey: HLBNNGJNGKLDFN-OAQYLSRUSA-N
• XLogP: 4.27
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 93156658) is N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The InChIKey is HLBNNGJNGKLDFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-4-21(2)35(29(37)23-9-5-10-24(30)18-23)20-28(36)34-15-7-14-33(16-17-34)27-13-12-26(31-32-27)22-8-6-11-25(19-22)38-3/h5-6,8-13,18-19,21H,4,7,14-17,20H2,1-3H3/t21-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 519.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).