N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide

C31H34ClFN6O6 — CID 121446001

About N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide

N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide (PubChem CID 121446001) has the molecular formula C31H34ClFN6O6 and a molecular weight of 641.10 g/mol. Its IUPAC name is N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide
• PubChem CID: 121446001
• Molecular Formula: C31H34ClFN6O6
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.22
• IUPAC Name: N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CCNC(C)=O)c3=O)CC1)C(=O)N2
• InChI: InChI=1S/C31H34ClFN6O6/c1-19(40)34-11-15-39-29(42)24(23-4-3-5-25(33)28(23)32)17-37(31(39)44)18-27(41)36-12-9-21(10-13-36)38-14-8-20-16-22(45-2)6-7-26(20)35-30(38)43/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,34,40)(H,35,43)
• InChIKey: ZIZWYYZAPDZCQQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide (CID 121446001) is N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(F)c4Cl)c(=O)n(CCNC(C)=O)c3=O)CC1)C(=O)N2.

What is the InChIKey of N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide?

The InChIKey is ZIZWYYZAPDZCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O6/c1-19(40)34-11-15-39-29(42)24(23-4-3-5-25(33)28(23)32)17-37(31(39)44)18-27(41)36-12-9-21(10-13-36)38-14-8-20-16-22(45-2)6-7-26(20)35-30(38)43/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,34,40)(H,35,43).

What are the key properties of N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide?

N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide has a molecular weight of 641.10 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 121446001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).