7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

C23H31N3O7S — CID 50764850

About 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 50764850) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 50764850
• Molecular Formula: C23H31N3O7S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.19
• IUPAC Name: 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)N3CCC4(CC3)OCCO4)C1)OC(C)C(=O)N2
• InChI: InChI=1S/C23H31N3O7S/c1-15-12-18-19(33-16(2)21(27)24-18)13-20(15)34(29,30)26-7-3-4-17(14-26)22(28)25-8-5-23(6-9-25)31-10-11-32-23/h12-13,16-17H,3-11,14H2,1-2H3,(H,24,27)
• InChIKey: UARHVJWKIKALPI-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 50764850) is 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)N3CCC4(CC3)OCCO4)C1)OC(C)C(=O)N2.

What is the InChIKey of 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?

The InChIKey is UARHVJWKIKALPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-15-12-18-19(33-16(2)21(27)24-18)13-20(15)34(29,30)26-7-3-4-17(14-26)22(28)25-8-5-23(6-9-25)31-10-11-32-23/h12-13,16-17H,3-11,14H2,1-2H3,(H,24,27).

What are the key properties of 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?

7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 493.58 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 50764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).