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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione

C31H35ClFN5O6S — CID 146573951

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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione (PubChem CID 146573951) has the molecular formula C31H35ClFN5O6S and a molecular weight of 660.17 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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 146573951
• Molecular Formula: C31H35ClFN5O6S
• Molecular Weight: 660.17 g/mol
• Exact Mass: 659.20
• 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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n([C@H](C)CS(C)=O)c3=O)CC1)C(=O)N2
• InChI: InChI=1S/C31H35ClFN5O6S/c1-19(18-45(3)43)38-29(40)24(23-5-4-6-25(33)28(23)32)16-36(31(38)42)17-27(39)35-12-10-21(11-13-35)37-14-9-20-15-22(44-2)7-8-26(20)34-30(37)41/h4-8,15-16,19,21H,9-14,17-18H2,1-3H3,(H,34,41)/t19-,45?/m1/s1
• InChIKey: RWPCDWIRHVRQIV-ZBXISXPHSA-N
• XLogP: 3.50
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.17
LogP ≤ 5	3.50
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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione (CID 146573951) 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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n([C@H](C)CS(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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione?

The InChIKey is RWPCDWIRHVRQIV-ZBXISXPHSA-N. The full InChI is InChI=1S/C31H35ClFN5O6S/c1-19(18-45(3)43)38-29(40)24(23-5-4-6-25(33)28(23)32)16-36(31(38)42)17-27(39)35-12-10-21(11-13-35)37-14-9-20-15-22(44-2)7-8-26(20)34-30(37)41/h4-8,15-16,19,21H,9-14,17-18H2,1-3H3,(H,34,41)/t19-,45?/m1/s1.

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-[(2R)-1-methylsulfinylpropan-2-yl]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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione has a molecular weight of 660.17 g/mol, XLogP of 3.50, 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-[(2R)-1-methylsulfinylpropan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 146573951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).