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

C22H22N2O5 — CID 39911811

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

(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 39911811) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 39911811
• Molecular Formula: C22H22N2O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.15
• IUPAC Name: (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCCNC(=O)[C@H]1CN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)c2ccccc2O1
• InChI: InChI=1S/C22H22N2O5/c1-2-11-23-20(25)19-13-24(16-9-5-6-10-17(16)28-19)21(26)18-12-14-7-3-4-8-15(14)22(27)29-18/h3-10,18-19H,2,11-13H2,1H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: LJYSPLZCUPTFRV-RTBURBONSA-N
• XLogP: 2.09
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 39911811) is (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)c2ccccc2O1.

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

The InChIKey is LJYSPLZCUPTFRV-RTBURBONSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-11-23-20(25)19-13-24(16-9-5-6-10-17(16)28-19)21(26)18-12-14-7-3-4-8-15(14)22(27)29-18/h3-10,18-19H,2,11-13H2,1H3,(H,23,25)/t18-,19-/m1/s1.

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

(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 39911811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).