5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione

C32H37ClFN5O6S — CID 145109382

About 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione (PubChem CID 145109382) has the molecular formula C32H37ClFN5O6S and a molecular weight of 674.20 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione
• PubChem CID: 145109382
• Molecular Formula: C32H37ClFN5O6S
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.21
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CC(C)(C)S(C)=O)c3=O)CC1)C(=O)N2
• InChI: InChI=1S/C32H37ClFN5O6S/c1-32(2,46(4)44)19-39-29(41)24(23-6-5-7-25(34)28(23)33)17-37(31(39)43)18-27(40)36-13-11-21(12-14-36)38-15-10-20-16-22(45-3)8-9-26(20)35-30(38)42/h5-9,16-17,21H,10-15,18-19H2,1-4H3,(H,35,42)
• InChIKey: DMRBYNHMIVSMHG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione (CID 145109382) is 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CC(C)(C)S(C)=O)c3=O)CC1)C(=O)N2.

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione?

The InChIKey is DMRBYNHMIVSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN5O6S/c1-32(2,46(4)44)19-39-29(41)24(23-6-5-7-25(34)28(23)33)17-37(31(39)43)18-27(40)36-13-11-21(12-14-36)38-15-10-20-16-22(45-3)8-9-26(20)35-30(38)42/h5-9,16-17,21H,10-15,18-19H2,1-4H3,(H,35,42).

What are the key properties of 5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione?

5-(2-chloro-3-fluorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione has a molecular weight of 674.20 g/mol, XLogP of 3.72, 8 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)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methyl-2-methylsulfinylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 145109382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).