ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate

C38H49FN4O4 — CID 70903889

About ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate

ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate (PubChem CID 70903889) has the molecular formula C38H49FN4O4 and a molecular weight of 644.83 g/mol. Its IUPAC name is ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate
• PubChem CID: 70903889
• Molecular Formula: C38H49FN4O4
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.37
• IUPAC Name: ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)c2)CC1
• InChI: InChI=1S/C38H49FN4O4/c1-4-47-36(45)16-8-17-40-18-9-19-41(21-20-40)38(46)33-13-6-11-31(23-33)37(32-12-7-15-35(44)24-32)43-26-28(2)42(25-29(43)3)27-30-10-5-14-34(39)22-30/h5-7,10-15,22-24,28-29,37,44H,4,8-9,16-21,25-27H2,1-3H3/t28-,29+,37?/m1/s1
• InChIKey: ALZVEEBPSPVMLE-XXTPGLLWSA-N
• XLogP: 5.71
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate (CID 70903889) is ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate is CCOC(=O)CCCN1CCCN(C(=O)c2cccc(C(c3cccc(O)c3)N3C[C@@H](C)N(Cc4cccc(F)c4)C[C@@H]3C)c2)CC1.

What is the InChIKey of ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate?

The InChIKey is ALZVEEBPSPVMLE-XXTPGLLWSA-N. The full InChI is InChI=1S/C38H49FN4O4/c1-4-47-36(45)16-8-17-40-18-9-19-41(21-20-40)38(46)33-13-6-11-31(23-33)37(32-12-7-15-35(44)24-32)43-26-28(2)42(25-29(43)3)27-30-10-5-14-34(39)22-30/h5-7,10-15,22-24,28-29,37,44H,4,8-9,16-21,25-27H2,1-3H3/t28-,29+,37?/m1/s1.

What are the key properties of ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate?

ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate has a molecular weight of 644.83 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate is sourced from PubChem (CID 70903889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).