3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid

C24H30N4O4 — CID 123775362

IUPAC3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCCOCC3)c2)cc2nnn(C)c12
InChIInChI=1S/C24H30N4O4/c1-16-5-6-17(11-19(16)15-28-7-4-9-32-10-8-28)20(14-23(29)30)18-12-21-24(22(13-18)31-3)27(2)26-25-21/h5-6,11-13,20H,4,7-10,14-15H2,1-3H3,(H,29,30)
InChIKeyLFWPQOWDWZMZAE-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.11
Rot. Bonds7

About 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid (PubChem CID 123775362) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
PubChem CID123775362
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCCOCC3)c2)cc2nnn(C)c12
InChIInChI=1S/C24H30N4O4/c1-16-5-6-17(11-19(16)15-28-7-4-9-32-10-8-28)20(14-23(29)30)18-12-21-24(22(13-18)31-3)27(2)26-25-21/h5-6,11-13,20H,4,7-10,14-15H2,1-3H3,(H,29,30)
InChIKeyLFWPQOWDWZMZAE-UHFFFAOYSA-N
XLogP3.11
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid (CID 123775362) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCCOCC3)c2)cc2nnn(C)c12.
What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
The InChIKey is LFWPQOWDWZMZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-5-6-17(11-19(16)15-28-7-4-9-32-10-8-28)20(14-23(29)30)18-12-21-24(22(13-18)31-3)27(2)26-25-21/h5-6,11-13,20H,4,7-10,14-15H2,1-3H3,(H,29,30).
What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid?
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-(1,4-oxazepan-4-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 123775362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).