4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C35H39N5O4 — CID 66895059

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 66895059) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 66895059
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCOCC3)cc2)n1
• InChI: InChI=1S/C35H39N5O4/c1-23-28(8-6-9-29(23)38-32(41)24-10-14-26(15-11-24)35(2,3)4)30-22-39(5)34(43)31(37-30)36-27-16-12-25(13-17-27)33(42)40-18-7-20-44-21-19-40/h6,8-17,22H,7,18-21H2,1-5H3,(H,36,37)(H,38,41)
• InChIKey: JLEBZLXWXQCBRZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 66895059) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCOCC3)cc2)n1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is JLEBZLXWXQCBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-23-28(8-6-9-29(23)38-32(41)24-10-14-26(15-11-24)35(2,3)4)30-22-39(5)34(43)31(37-30)36-27-16-12-25(13-17-27)33(42)40-18-7-20-44-21-19-40/h6,8-17,22H,7,18-21H2,1-5H3,(H,36,37)(H,38,41).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 593.73 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 66895059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).