[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone

C25H29BrFN3O — CID 56592145

IUPAC[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)C2(CCCC2)CC(c2cc(F)ccc2Br)N3)CC1
InChIInChI=1S/C25H29BrFN3O/c1-29-10-12-30(13-11-29)24(31)17-4-7-22-20(14-17)25(8-2-3-9-25)16-23(28-22)19-15-18(27)5-6-21(19)26/h4-7,14-15,23,28H,2-3,8-13,16H2,1H3
InChIKeyVKRKVGPJSSOALS-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.34
Rot. Bonds2

About [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone

[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 56592145) has the molecular formula C25H29BrFN3O and a molecular weight of 486.43 g/mol. Its IUPAC name is [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID56592145
Molecular FormulaC25H29BrFN3O
Molecular Weight486.43 g/mol
Exact Mass485.15
IUPAC Name[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)C2(CCCC2)CC(c2cc(F)ccc2Br)N3)CC1
InChIInChI=1S/C25H29BrFN3O/c1-29-10-12-30(13-11-29)24(31)17-4-7-22-20(14-17)25(8-2-3-9-25)16-23(28-22)19-15-18(27)5-6-21(19)26/h4-7,14-15,23,28H,2-3,8-13,16H2,1H3
InChIKeyVKRKVGPJSSOALS-UHFFFAOYSA-N
XLogP5.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
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CID 46233578
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(4-fluorophenyl)-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916416
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78769697
N-cyclopropyl-2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78852420
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820824
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 56592145) is [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)C2(CCCC2)CC(c2cc(F)ccc2Br)N3)CC1.
What is the InChIKey of [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VKRKVGPJSSOALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN3O/c1-29-10-12-30(13-11-29)24(31)17-4-7-22-20(14-17)25(8-2-3-9-25)16-23(28-22)19-15-18(27)5-6-21(19)26/h4-7,14-15,23,28H,2-3,8-13,16H2,1H3.
What are the key properties of [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 486.43 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 56592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).