5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione

C30H33ClFN5O4 — CID 134261764

About 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 134261764) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 134261764
• Molecular Formula: C30H33ClFN5O4
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.22
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: CC(C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)C[C@@H]2C)c1=O
• InChI: InChI=1S/C30H33ClFN5O4/c1-18(2)37-28(39)23(22-8-6-9-24(32)27(22)31)16-34(30(37)41)17-26(38)35-14-12-21(15-19(35)3)36-13-11-20-7-4-5-10-25(20)33-29(36)40/h4-10,16,18-19,21H,11-15,17H2,1-3H3,(H,33,40)/t19-,21?/m0/s1
• InChIKey: WIBSBDNXMRWEDY-ZQRQZVKFSA-N
• XLogP: 4.52
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 134261764) is 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione.

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

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

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is WIBSBDNXMRWEDY-ZQRQZVKFSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-18(2)37-28(39)23(22-8-6-9-24(32)27(22)31)16-34(30(37)41)17-26(38)35-14-12-21(15-19(35)3)36-13-11-20-7-4-5-10-25(20)33-29(36)40/h4-10,16,18-19,21H,11-15,17H2,1-3H3,(H,33,40)/t19-,21?/m0/s1.

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

5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 582.08 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 134261764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).