N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C36H31F2N5O6S — CID 154628986

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 154628986) has the molecular formula C36H31F2N5O6S and a molecular weight of 699.74 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 154628986
• Molecular Formula: C36H31F2N5O6S
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C36H31F2N5O6S/c37-24-15-22(16-25(38)19-24)17-33(40-34(45)18-23-21-39-31-10-7-27(44)20-30(23)31)35-41-32-4-2-1-3-29(32)36(46)43(35)26-5-8-28(9-6-26)50(47,48)42-11-13-49-14-12-42/h1-10,15-16,19-21,33,39,44H,11-14,17-18H2,(H,40,45)/t33-/m0/s1
• InChIKey: NUBZFCOYCQEARP-XIFFEERXSA-N
• XLogP: 4.51
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 154628986) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is NUBZFCOYCQEARP-XIFFEERXSA-N. The full InChI is InChI=1S/C36H31F2N5O6S/c37-24-15-22(16-25(38)19-24)17-33(40-34(45)18-23-21-39-31-10-7-27(44)20-30(23)31)35-41-32-4-2-1-3-29(32)36(46)43(35)26-5-8-28(9-6-26)50(47,48)42-11-13-49-14-12-42/h1-10,15-16,19-21,33,39,44H,11-14,17-18H2,(H,40,45)/t33-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 699.74 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 154628986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).