N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C21H22N2O6 — CID 97079170

About N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 97079170) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
• PubChem CID: 97079170
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
• SMILES: O=C1CCCc2cc(C(=O)NC[C@@H](O)COc3ccc4c(c3)OCO4)ccc2N1
• InChI: InChI=1S/C21H22N2O6/c24-15(11-27-16-5-7-18-19(9-16)29-12-28-18)10-22-21(26)14-4-6-17-13(8-14)2-1-3-20(25)23-17/h4-9,15,24H,1-3,10-12H2,(H,22,26)(H,23,25)/t15-/m1/s1
• InChIKey: IRTWRALRWCATQE-OAHLLOKOSA-N
• XLogP: 1.86
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?

The IUPAC name of N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 97079170) is N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

What is the SMILES notation for N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?

The canonical SMILES for N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is O=C1CCCc2cc(C(=O)NC[C@@H](O)COc3ccc4c(c3)OCO4)ccc2N1.

What is the InChIKey of N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?

The InChIKey is IRTWRALRWCATQE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-15(11-27-16-5-7-18-19(9-16)29-12-28-18)10-22-21(26)14-4-6-17-13(8-14)2-1-3-20(25)23-17/h4-9,15,24H,1-3,10-12H2,(H,22,26)(H,23,25)/t15-/m1/s1.

What are the key properties of N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?

N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 97079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).