1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C22H22N4O3 — CID 16675685

IUPAC1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)Oc2ccccc21
InChIInChI=1S/C22H22N4O3/c27-20(9-12-26-15-23-17-6-2-3-7-18(17)26)25-13-10-22(11-14-25)24-21(28)16-5-1-4-8-19(16)29-22/h1-8,15H,9-14H2,(H,24,28)
InChIKeyZOTHSXSMZSYRQC-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.57
Rot. Bonds3

About 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 16675685) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID16675685
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)Oc2ccccc21
InChIInChI=1S/C22H22N4O3/c27-20(9-12-26-15-23-17-6-2-3-7-18(17)26)25-13-10-22(11-14-25)24-21(28)16-5-1-4-8-19(16)29-22/h1-8,15H,9-14H2,(H,24,28)
InChIKeyZOTHSXSMZSYRQC-UHFFFAOYSA-N
XLogP2.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 16675685) is 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is ZOTHSXSMZSYRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-20(9-12-26-15-23-17-6-2-3-7-18(17)26)25-13-10-22(11-14-25)24-21(28)16-5-1-4-8-19(16)29-22/h1-8,15H,9-14H2,(H,24,28).
What are the key properties of 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 390.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(benzimidazol-1-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 16675685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).