(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H22N2O5 — CID 40988010

About (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40988010) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 40988010
• Molecular Formula: C26H22N2O5
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.15
• IUPAC Name: (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccccc2O1
• InChI: InChI=1S/C26H22N2O5/c1-27-24(29)23-15-28(20-9-5-6-10-21(20)32-23)25(30)17-11-12-19-18(13-17)14-22(33-26(19)31)16-7-3-2-4-8-16/h2-13,22-23H,14-15H2,1H3,(H,27,29)/t22-,23-/m1/s1
• InChIKey: DSNDKYUGLVZHBC-DHIUTWEWSA-N
• XLogP: 3.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40988010) is (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccccc2O1.

What is the InChIKey of (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DSNDKYUGLVZHBC-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-27-24(29)23-15-28(20-9-5-6-10-21(20)32-23)25(30)17-11-12-19-18(13-17)14-22(33-26(19)31)16-7-3-2-4-8-16/h2-13,22-23H,14-15H2,1H3,(H,27,29)/t22-,23-/m1/s1.

What are the key properties of (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40988010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).