3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C25H27ClN2O4 — CID 110148619

About 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 110148619) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

• Compound Name: 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• PubChem CID: 110148619
• Molecular Formula: C25H27ClN2O4
• Molecular Weight: 454.95 g/mol
• Exact Mass: 454.17
• IUPAC Name: 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• SMILES: O=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)CN1Cc1ccccc1
• InChI: InChI=1S/C25H27ClN2O4/c26-21-8-6-20(7-9-21)25(11-14-31-15-12-25)22(29)27-13-10-24(17-27)18-28(23(30)32-24)16-19-4-2-1-3-5-19/h1-9H,10-18H2
• InChIKey: HOJUQFBXPGZJRM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.95
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?

The IUPAC name of 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 110148619) is 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

What is the SMILES notation for 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?

The canonical SMILES for 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)CN1Cc1ccccc1.

What is the InChIKey of 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?

The InChIKey is HOJUQFBXPGZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c26-21-8-6-20(7-9-21)25(11-14-31-15-12-25)22(29)27-13-10-24(17-27)18-28(23(30)32-24)16-19-4-2-1-3-5-19/h1-9H,10-18H2.

What are the key properties of 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?

3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 454.95 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 110148619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).