N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H39N3O4S — CID 43918245

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43918245) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 43918245
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(CN3CCCCCC3)cc1)O2
• InChI: InChI=1S/C28H39N3O4S/c1-28(2,3)23-13-14-25-24(17-23)31(36(4,33)34)20-26(35-25)27(32)29-18-21-9-11-22(12-10-21)19-30-15-7-5-6-8-16-30/h9-14,17,26H,5-8,15-16,18-20H2,1-4H3,(H,29,32)
• InChIKey: AUDGXCWJAJWYIO-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43918245) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(CN3CCCCCC3)cc1)O2.

What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is AUDGXCWJAJWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-28(2,3)23-13-14-25-24(17-23)31(36(4,33)34)20-26(35-25)27(32)29-18-21-9-11-22(12-10-21)19-30-15-7-5-6-8-16-30/h9-14,17,26H,5-8,15-16,18-20H2,1-4H3,(H,29,32).

What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 513.70 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43918245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).