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

C20H19N5O3 — CID 126469590

IUPAC1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)Cn3nnc4ccccc43)CC2)Oc2ccccc21
InChIInChI=1S/C20H19N5O3/c26-18(13-25-16-7-3-2-6-15(16)22-23-25)24-11-9-20(10-12-24)21-19(27)14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,27)
InChIKeyIDTCNFRVKVLGPX-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.57
Rot. Bonds2

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

1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 126469590) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID126469590
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)Cn3nnc4ccccc43)CC2)Oc2ccccc21
InChIInChI=1S/C20H19N5O3/c26-18(13-25-16-7-3-2-6-15(16)22-23-25)24-11-9-20(10-12-24)21-19(27)14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,27)
InChIKeyIDTCNFRVKVLGPX-UHFFFAOYSA-N
XLogP1.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 126469590) is 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)Cn3nnc4ccccc43)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is IDTCNFRVKVLGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-18(13-25-16-7-3-2-6-15(16)22-23-25)24-11-9-20(10-12-24)21-19(27)14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,27).
What are the key properties of 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 377.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 126469590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).