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

C22H22N4O4 — CID 16675799

IUPAC1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)COCc3nc4ccccc4[nH]3)CC2)Oc2ccccc21
InChIInChI=1S/C22H22N4O4/c27-20(14-29-13-19-23-16-6-2-3-7-17(16)24-19)26-11-9-22(10-12-26)25-21(28)15-5-1-4-8-18(15)30-22/h1-8H,9-14H2,(H,23,24)(H,25,28)
InChIKeyFPBFOAOFFLKICW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.22
Rot. Bonds4

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

1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 16675799) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID16675799
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)COCc3nc4ccccc4[nH]3)CC2)Oc2ccccc21
InChIInChI=1S/C22H22N4O4/c27-20(14-29-13-19-23-16-6-2-3-7-17(16)24-19)26-11-9-22(10-12-26)25-21(28)15-5-1-4-8-18(15)30-22/h1-8H,9-14H2,(H,23,24)(H,25,28)
InChIKeyFPBFOAOFFLKICW-UHFFFAOYSA-N
XLogP2.22
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 16675799) is 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)COCc3nc4ccccc4[nH]3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is FPBFOAOFFLKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20(14-29-13-19-23-16-6-2-3-7-17(16)24-19)26-11-9-22(10-12-26)25-21(28)15-5-1-4-8-18(15)30-22/h1-8H,9-14H2,(H,23,24)(H,25,28).
What are the key properties of 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 406.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 16675799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).