6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H22BrN3O3 — CID 69071495

IUPAC6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Br)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC1)O2
InChIInChI=1S/C24H22BrN3O3/c1-15-11-22-18(13-19(15)25)21(29)14-24(31-22)6-9-28(10-7-24)23(30)17-4-2-3-16(12-17)20-5-8-26-27-20/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,26,27)
InChIKeyKNCWPRUKRMLMJJ-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.79
Rot. Bonds2

About 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 69071495) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID69071495
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Br)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC1)O2
InChIInChI=1S/C24H22BrN3O3/c1-15-11-22-18(13-19(15)25)21(29)14-24(31-22)6-9-28(10-7-24)23(30)17-4-2-3-16(12-17)20-5-8-26-27-20/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,26,27)
InChIKeyKNCWPRUKRMLMJJ-UHFFFAOYSA-N
XLogP4.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 69071495) is 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1Br)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccn[nH]4)c3)CC1)O2.
What is the InChIKey of 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KNCWPRUKRMLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-15-11-22-18(13-19(15)25)21(29)14-24(31-22)6-9-28(10-7-24)23(30)17-4-2-3-16(12-17)20-5-8-26-27-20/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,26,27).
What are the key properties of 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 480.36 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 69071495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).