5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione

C30H31ClFN5O6S — CID 121446055

About 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 121446055) has the molecular formula C30H31ClFN5O6S and a molecular weight of 644.13 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 121446055
• Molecular Formula: C30H31ClFN5O6S
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.17
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione
• SMILES: CS(=O)(=O)CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CC3(CC(N4CCc5ccccc5NC4=O)C3)C2)c1=O
• InChI: InChI=1S/C30H31ClFN5O6S/c1-44(42,43)12-11-37-27(39)22(21-6-4-7-23(32)26(21)31)15-34(29(37)41)16-25(38)35-17-30(18-35)13-20(14-30)36-10-9-19-5-2-3-8-24(19)33-28(36)40/h2-8,15,20H,9-14,16-18H2,1H3,(H,33,40)
• InChIKey: LSCKYPREYLZBDS-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione (CID 121446055) is 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione is CS(=O)(=O)CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CC3(CC(N4CCc5ccccc5NC4=O)C3)C2)c1=O.

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is LSCKYPREYLZBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O6S/c1-44(42,43)12-11-37-27(39)22(21-6-4-7-23(32)26(21)31)15-34(29(37)41)16-25(38)35-17-30(18-35)13-20(14-30)36-10-9-19-5-2-3-8-24(19)33-28(36)40/h2-8,15,20H,9-14,16-18H2,1H3,(H,33,40).

What are the key properties of 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione?

5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 644.13 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-1-[2-oxo-2-[6-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-azaspiro[3.3]heptan-2-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 121446055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).