3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C29H33ClFN5O4 — CID 121446108

About 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 121446108) has the molecular formula C29H33ClFN5O4 and a molecular weight of 570.07 g/mol. Its IUPAC name is 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 121446108
• Molecular Formula: C29H33ClFN5O4
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.22
• IUPAC Name: 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: COCCN1CC(c2cccc(F)c2Cl)=CN(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C1=O
• InChI: InChI=1S/C29H33ClFN5O4/c1-40-16-15-34-17-21(23-6-4-7-24(31)27(23)30)18-35(29(34)39)19-26(37)33-12-10-22(11-13-33)36-14-9-20-5-2-3-8-25(20)32-28(36)38/h2-8,18,22H,9-17,19H2,1H3,(H,32,38)
• InChIKey: KJFBZFGNBWNPJJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 121446108) is 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COCCN1CC(c2cccc(F)c2Cl)=CN(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C1=O.

What is the InChIKey of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is KJFBZFGNBWNPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O4/c1-40-16-15-34-17-21(23-6-4-7-24(31)27(23)30)18-35(29(34)39)19-26(37)33-12-10-22(11-13-33)36-14-9-20-5-2-3-8-25(20)32-28(36)38/h2-8,18,22H,9-17,19H2,1H3,(H,32,38).

What are the key properties of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 570.07 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-2-oxo-4H-pyrimidin-1-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 121446108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).