1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C21H20N2O4 — CID 108774866

IUPAC1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)OC1(CCN(c3nc4ccccc4o3)CC1)CC2=O
InChIInChI=1S/C21H20N2O4/c1-25-14-6-7-15-17(24)13-21(27-19(15)12-14)8-10-23(11-9-21)20-22-16-4-2-3-5-18(16)26-20/h2-7,12H,8-11,13H2,1H3
InChIKeyQXNMLHQTJULTDH-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.84
Rot. Bonds2

About 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774866) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774866
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)OC1(CCN(c3nc4ccccc4o3)CC1)CC2=O
InChIInChI=1S/C21H20N2O4/c1-25-14-6-7-15-17(24)13-21(27-19(15)12-14)8-10-23(11-9-21)20-22-16-4-2-3-5-18(16)26-20/h2-7,12H,8-11,13H2,1H3
InChIKeyQXNMLHQTJULTDH-UHFFFAOYSA-N
XLogP3.84
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774866) is 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)OC1(CCN(c3nc4ccccc4o3)CC1)CC2=O.
What is the InChIKey of 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QXNMLHQTJULTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-14-6-7-15-17(24)13-21(27-19(15)12-14)8-10-23(11-9-21)20-22-16-4-2-3-5-18(16)26-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 364.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzoxazol-2-yl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).