potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride

C22H25KN2O5 — CID 174057572

About potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride

potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride (PubChem CID 174057572) has the molecular formula C22H25KN2O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride.

Molecular Properties

• Compound Name: potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
• PubChem CID: 174057572
• Molecular Formula: C22H25KN2O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.14
• IUPAC Name: potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
• SMILES: O=C(O)c1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O.[H-].[K+]
• InChI: InChI=1S/C22H24N2O5.K.H/c25-18(13-23-8-7-15-3-1-2-4-17(15)12-23)14-24-9-10-29-20-11-16(22(27)28)5-6-19(20)21(24)26;;/h1-6,11,18,25H,7-10,12-14H2,(H,27,28);;/q;+1;-1/t18-;;/m1../s1
• InChIKey: IDOYCUKOSKNFRQ-JPKZNVRTSA-N
• XLogP: -1.24
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride?

The IUPAC name of potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride (CID 174057572) is potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride.

What is the SMILES notation for potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride?

The canonical SMILES for potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride is O=C(O)c1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O.[H-].[K+].

What is the InChIKey of potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride?

The InChIKey is IDOYCUKOSKNFRQ-JPKZNVRTSA-N. The full InChI is InChI=1S/C22H24N2O5.K.H/c25-18(13-23-8-7-15-3-1-2-4-17(15)12-23)14-24-9-10-29-20-11-16(22(27)28)5-6-19(20)21(24)26;;/h1-6,11,18,25H,7-10,12-14H2,(H,27,28);;/q;+1;-1/t18-;;/m1../s1.

What are the key properties of potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride?

potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride has a molecular weight of 436.55 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride is sourced from PubChem (CID 174057572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).