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

C20H18BrNO3 — CID 7260538

IUPAC1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Br)c3)CC2)Oc2ccccc21
InChIInChI=1S/C20H18BrNO3/c21-15-5-3-4-14(12-15)19(24)22-10-8-20(9-11-22)13-17(23)16-6-1-2-7-18(16)25-20/h1-7,12H,8-11,13H2
InChIKeyUCTISULEYMQLIM-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.09
Rot. Bonds1

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

1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260538) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260538
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Br)c3)CC2)Oc2ccccc21
InChIInChI=1S/C20H18BrNO3/c21-15-5-3-4-14(12-15)19(24)22-10-8-20(9-11-22)13-17(23)16-6-1-2-7-18(16)25-20/h1-7,12H,8-11,13H2
InChIKeyUCTISULEYMQLIM-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-Benzylspiro[chroman-2,4'-piperidin]-4-one
CID 2427316
Spiro[chroman-2,4'-piperidin]-1'-yl(4-(trifluoromethyl)phenyl)methanone
CID 44583353
2-{4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}-4h-Chromen-4-One
CID 46742375
Spiro-chromanone scaffold, 1
CID 44143287
1'-(3-Fluorobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260532
1'-(3,4-Difluorobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260543
[4-[(2-Bromophenoxy)methyl]phenyl]-(1-piperidinyl)methanone
CID 1222996
N,N-Diethyl-4-(1''-methylspiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11452117
(E)-3-(1'-benzoyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 44253359
(E)-3-(1'-benzoyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)-N-hydroxyprop-2-enamide
CID 44253505
ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386135
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260538) is 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3cccc(Br)c3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is UCTISULEYMQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-15-5-3-4-14(12-15)19(24)22-10-8-20(9-11-22)13-17(23)16-6-1-2-7-18(16)25-20/h1-7,12H,8-11,13H2.
What are the key properties of 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 400.27 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).