N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C26H21NO5 — CID 42125425

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 42125425) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• PubChem CID: 42125425
• Molecular Formula: C26H21NO5
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.14
• IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc4c(c3)OCCCO4)cccc2c1=O
• InChI: InChI=1S/C26H21NO5/c1-16-23(28)19-9-5-10-20(25(19)32-24(16)17-7-3-2-4-8-17)26(29)27-18-11-12-21-22(15-18)31-14-6-13-30-21/h2-5,7-12,15H,6,13-14H2,1H3,(H,27,29)
• InChIKey: YJPIXQKZPUYYEJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 42125425) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc4c(c3)OCCCO4)cccc2c1=O.

What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The InChIKey is YJPIXQKZPUYYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-23(28)19-9-5-10-20(25(19)32-24(16)17-7-3-2-4-8-17)26(29)27-18-11-12-21-22(15-18)31-14-6-13-30-21/h2-5,7-12,15H,6,13-14H2,1H3,(H,27,29).

What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 42125425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).