1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C20H18INO3 — CID 108757554

IUPAC1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3I)CC2)Oc2ccccc21
InChIInChI=1S/C20H18INO3/c21-16-7-3-1-5-14(16)19(24)22-11-9-20(10-12-22)13-17(23)15-6-2-4-8-18(15)25-20/h1-8H,9-13H2
InChIKeyXBWUNWIWZKEZBH-UHFFFAOYSA-N
MW447.27 g/mol
LogP3.93
Rot. Bonds1

About 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108757554) has the molecular formula C20H18INO3 and a molecular weight of 447.27 g/mol. Its IUPAC name is 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108757554
Molecular FormulaC20H18INO3
Molecular Weight447.27 g/mol
Exact Mass447.03
IUPAC Name1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3I)CC2)Oc2ccccc21
InChIInChI=1S/C20H18INO3/c21-16-7-3-1-5-14(16)19(24)22-11-9-20(10-12-22)13-17(23)15-6-2-4-8-18(15)25-20/h1-8H,9-13H2
InChIKeyXBWUNWIWZKEZBH-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 41154125
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
CID 68663734

Frequently Asked Questions

What is the IUPAC name of 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108757554) is 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccccc3I)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is XBWUNWIWZKEZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO3/c21-16-7-3-1-5-14(16)19(24)22-11-9-20(10-12-22)13-17(23)15-6-2-4-8-18(15)25-20/h1-8H,9-13H2.
What are the key properties of 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 447.27 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108757554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).