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

C27H27ClFN5O4 — CID 121445968

About 5-(2-chloro-3-fluorophenyl)-3-methyl-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-methyl-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 121445968) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-3-methyl-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-methyl-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: 121445968
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-3-methyl-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: Cn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C27H27ClFN5O4/c1-31-25(36)20(19-6-4-7-21(29)24(19)28)15-33(27(31)38)16-23(35)32-12-10-18(11-13-32)34-14-9-17-5-2-3-8-22(17)30-26(34)37/h2-8,15,18H,9-14,16H2,1H3,(H,30,37)
• InChIKey: ZDDFYVUGHWVMHM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-methyl-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-methyl-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 121445968) is 5-(2-chloro-3-fluorophenyl)-3-methyl-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-methyl-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-methyl-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 Cn1c(=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-methyl-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 ZDDFYVUGHWVMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-31-25(36)20(19-6-4-7-21(29)24(19)28)15-33(27(31)38)16-23(35)32-12-10-18(11-13-32)34-14-9-17-5-2-3-8-22(17)30-26(34)37/h2-8,15,18H,9-14,16H2,1H3,(H,30,37).

What are the key properties of 5-(2-chloro-3-fluorophenyl)-3-methyl-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-methyl-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 540.00 g/mol, XLogP of 3.09, 4 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)-3-methyl-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 121445968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).