1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C22H21BrClNO3 — CID 108735312

IUPAC1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)Cc3ccc(Br)cc3)CC1)O2
InChIInChI=1S/C22H21BrClNO3/c1-14-10-20-17(12-18(14)24)19(26)13-22(28-20)6-8-25(9-7-22)21(27)11-15-2-4-16(23)5-3-15/h2-5,10,12H,6-9,11,13H2,1H3
InChIKeyIQTAUWNVSNVHQO-UHFFFAOYSA-N
MW462.77 g/mol
LogP4.98
Rot. Bonds2

About 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735312) has the molecular formula C22H21BrClNO3 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735312
Molecular FormulaC22H21BrClNO3
Molecular Weight462.77 g/mol
Exact Mass461.04
IUPAC Name1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)Cc3ccc(Br)cc3)CC1)O2
InChIInChI=1S/C22H21BrClNO3/c1-14-10-20-17(12-18(14)24)19(26)13-22(28-20)6-8-25(9-7-22)21(27)11-15-2-4-16(23)5-3-15/h2-5,10,12H,6-9,11,13H2,1H3
InChIKeyIQTAUWNVSNVHQO-UHFFFAOYSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[2-(4-bromophenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739938
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735309
1'-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734966
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
6-chloro-7-methyl-1'-(pyridine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735231
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
6-chloro-1'-[2-(4-methoxyphenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735394
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735312) is 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)Cc3ccc(Br)cc3)CC1)O2.
What is the InChIKey of 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IQTAUWNVSNVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO3/c1-14-10-20-17(12-18(14)24)19(26)13-22(28-20)6-8-25(9-7-22)21(27)11-15-2-4-16(23)5-3-15/h2-5,10,12H,6-9,11,13H2,1H3.
What are the key properties of 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 462.77 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).