2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid

C32H26BrN5O8 — CID 175349855

About 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid

2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175349855) has the molecular formula C32H26BrN5O8 and a molecular weight of 688.49 g/mol. Its IUPAC name is 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175349855
• Molecular Formula: C32H26BrN5O8
• Molecular Weight: 688.49 g/mol
• Exact Mass: 687.10
• IUPAC Name: 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3Br)c3nonc3c2CNC(CO)C(=O)O)ccn1
• InChI: InChI=1S/C32H26BrN5O8/c33-29-20(2-1-3-22(29)19-4-5-25-27(11-19)43-9-8-42-25)17-45-28-12-26(44-16-18-6-7-35-21(10-18)13-34)23(30-31(28)38-46-37-30)14-36-24(15-39)32(40)41/h1-7,10-12,24,36,39H,8-9,14-17H2,(H,40,41)
• InChIKey: VXDXCYVNWNBKCH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 182.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.49
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid (CID 175349855) is 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid is N#Cc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3Br)c3nonc3c2CNC(CO)C(=O)O)ccn1.

What is the InChIKey of 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is VXDXCYVNWNBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN5O8/c33-29-20(2-1-3-22(29)19-4-5-25-27(11-19)43-9-8-42-25)17-45-28-12-26(44-16-18-6-7-35-21(10-18)13-34)23(30-31(28)38-46-37-30)14-36-24(15-39)32(40)41/h1-7,10-12,24,36,39H,8-9,14-17H2,(H,40,41).

What are the key properties of 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid?

2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 688.49 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175349855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).