5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C30H33ClFN5O6S — CID 121446045

About 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 121446045) has the molecular formula C30H33ClFN5O6S and a molecular weight of 646.14 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 121446045
• Molecular Formula: C30H33ClFN5O6S
• Molecular Weight: 646.14 g/mol
• Exact Mass: 645.18
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• SMILES: C[C@@H](CS(C)(=O)=O)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C30H33ClFN5O6S/c1-19(18-44(2,42)43)37-28(39)23(22-7-5-8-24(32)27(22)31)16-35(30(37)41)17-26(38)34-13-11-21(12-14-34)36-15-10-20-6-3-4-9-25(20)33-29(36)40/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,33,40)/t19-/m0/s1
• InChIKey: YKJKTYKVHLXKKC-IBGZPJMESA-N
• XLogP: 3.16
• 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	646.14
LogP ≤ 5	3.16
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-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 121446045) is 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is C[C@@H](CS(C)(=O)=O)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is YKJKTYKVHLXKKC-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33ClFN5O6S/c1-19(18-44(2,42)43)37-28(39)23(22-7-5-8-24(32)27(22)31)16-35(30(37)41)17-26(38)34-13-11-21(12-14-34)36-15-10-20-6-3-4-9-25(20)33-29(36)40/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,33,40)/t19-/m0/s1.

What are the key properties of 5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 646.14 g/mol, XLogP of 3.16, 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-[(2S)-1-methylsulfonylpropan-2-yl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 121446045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).