(2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C21H26N2O5S — CID 95081462

About (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 95081462) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
• PubChem CID: 95081462
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1cccc(OC(C)C)c1)O2
• InChI: InChI=1S/C21H26N2O5S/c1-14(2)27-17-7-5-6-16(13-17)22-21(24)20-10-11-23(29(4,25)26)18-12-15(3)8-9-19(18)28-20/h5-9,12-14,20H,10-11H2,1-4H3,(H,22,24)/t20-/m1/s1
• InChIKey: AELNXQUXLRBQQJ-HXUWFJFHSA-N
• XLogP: 3.34
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 95081462) is (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

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

The canonical SMILES for (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1cccc(OC(C)C)c1)O2.

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

The InChIKey is AELNXQUXLRBQQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)27-17-7-5-6-16(13-17)22-21(24)20-10-11-23(29(4,25)26)18-12-15(3)8-9-19(18)28-20/h5-9,12-14,20H,10-11H2,1-4H3,(H,22,24)/t20-/m1/s1.

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

(2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-methyl-5-methylsulfonyl-N-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 95081462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).