7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

C23H33N3O5S — CID 50764785

About 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 50764785) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 50764785
• Molecular Formula: C23H33N3O5S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.21
• IUPAC Name: 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
• SMILES: CCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c(C)cc2NC1=O
• InChI: InChI=1S/C23H33N3O5S/c1-3-19-22(27)24-18-14-16(2)21(15-20(18)31-19)32(29,30)26-12-8-17(9-13-26)23(28)25-10-6-4-5-7-11-25/h14-15,17,19H,3-13H2,1-2H3,(H,24,27)
• InChIKey: RPWURLBOJAJCKS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 50764785) is 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c(C)cc2NC1=O.

What is the InChIKey of 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?

The InChIKey is RPWURLBOJAJCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-3-19-22(27)24-18-14-16(2)21(15-20(18)31-19)32(29,30)26-12-8-17(9-13-26)23(28)25-10-6-4-5-7-11-25/h14-15,17,19H,3-13H2,1-2H3,(H,24,27).

What are the key properties of 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?

7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 463.60 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 50764785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).