3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

C19H27BBrClFN3O4 — CID 145402701

About 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide

3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (PubChem CID 145402701) has the molecular formula C19H27BBrClFN3O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 145402701
• Molecular Formula: C19H27BBrClFN3O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Br)c1F)B1OCCN(C)CCO1
• InChI: InChI=1S/C19H27BBrClFN3O4/c1-12(2)10-15(20-29-8-6-26(3)7-9-30-20)25-16(27)11-24-19(28)17-14(22)5-4-13(21)18(17)23/h4-5,12,15H,6-11H2,1-3H3,(H,24,28)(H,25,27)/t15-/m0/s1
• InChIKey: OEYNVTNIOTXULH-HNNXBMFYSA-N
• XLogP: 2.51
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide (CID 145402701) is 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Br)c1F)B1OCCN(C)CCO1.

What is the InChIKey of 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?

The InChIKey is OEYNVTNIOTXULH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27BBrClFN3O4/c1-12(2)10-15(20-29-8-6-26(3)7-9-30-20)25-16(27)11-24-19(28)17-14(22)5-4-13(21)18(17)23/h4-5,12,15H,6-11H2,1-3H3,(H,24,28)(H,25,27)/t15-/m0/s1.

What are the key properties of 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide?

3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide has a molecular weight of 506.61 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 145402701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).