(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H22N2O6S — CID 95081246

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081246) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
• PubChem CID: 95081246
• Molecular Formula: C20H22N2O6S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.12
• IUPAC Name: (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc3c(c1)OCCO3)O2
• InChI: InChI=1S/C20H22N2O6S/c1-13-3-5-16-15(11-13)22(29(2,24)25)8-7-18(28-16)20(23)21-14-4-6-17-19(12-14)27-10-9-26-17/h3-6,11-12,18H,7-10H2,1-2H3,(H,21,23)/t18-/m1/s1
• InChIKey: AEGLAUPODVADHB-GOSISDBHSA-N
• XLogP: 2.32
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?

The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081246) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?

The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc3c(c1)OCCO3)O2.

What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?

The InChIKey is AEGLAUPODVADHB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-3-5-16-15(11-13)22(29(2,24)25)8-7-18(28-16)20(23)21-14-4-6-17-19(12-14)27-10-9-26-17/h3-6,11-12,18H,7-10H2,1-2H3,(H,21,23)/t18-/m1/s1.

What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).