1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C20H20N4O4 — CID 95227026

IUPAC1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C[C@H]2CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)nn1
InChIInChI=1S/C20H20N4O4/c25-19(16-7-9-28-18-6-2-1-5-15(18)10-16)23-8-3-4-14(11-23)12-24-13-17(20(26)27)21-22-24/h1-2,5-7,9-10,13-14H,3-4,8,11-12H2,(H,26,27)/t14-/m0/s1
InChIKeyQGUZHVWRKLFIBS-AWEZNQCLSA-N
MW380.40 g/mol
LogP2.20
Rot. Bonds4

About 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95227026) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95227026
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C[C@H]2CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)nn1
InChIInChI=1S/C20H20N4O4/c25-19(16-7-9-28-18-6-2-1-5-15(18)10-16)23-8-3-4-14(11-23)12-24-13-17(20(26)27)21-22-24/h1-2,5-7,9-10,13-14H,3-4,8,11-12H2,(H,26,27)/t14-/m0/s1
InChIKeyQGUZHVWRKLFIBS-AWEZNQCLSA-N
XLogP2.20
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95227026) is 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(C[C@H]2CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)nn1.
What is the InChIKey of 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is QGUZHVWRKLFIBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(16-7-9-28-18-6-2-1-5-15(18)10-16)23-8-3-4-14(11-23)12-24-13-17(20(26)27)21-22-24/h1-2,5-7,9-10,13-14H,3-4,8,11-12H2,(H,26,27)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95227026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).