3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one

C20H21BrFNO2 — CID 66668551

IUPAC3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2F)C2CCCC2)cn1
InChIInChI=1S/C20H21BrFNO2/c1-25-20-9-6-14(12-23-20)19(24)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17H,2-5,11H2,1H3
InChIKeyATQQRLFPWQSNES-UHFFFAOYSA-N
MW406.30 g/mol
LogP5.54
Rot. Bonds6

About 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one

3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one (PubChem CID 66668551) has the molecular formula C20H21BrFNO2 and a molecular weight of 406.30 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one
PubChem CID66668551
Molecular FormulaC20H21BrFNO2
Molecular Weight406.30 g/mol
Exact Mass405.07
IUPAC Name3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(Br)cc2F)C2CCCC2)cn1
InChIInChI=1S/C20H21BrFNO2/c1-25-20-9-6-14(12-23-20)19(24)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17H,2-5,11H2,1H3
InChIKeyATQQRLFPWQSNES-UHFFFAOYSA-N
XLogP5.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one with MolForge

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Related Compounds

{6-[6-(Allyl-methyl-amino)-hexyloxy]-pyridin-3-yl}-(4-bromo-phenyl)-methanone; fumarate
CID 10862930
(4-Methoxyphenyl)-3-pyridinylmethanone
CID 32108
(4-bromophenyl)-[6-[6-[methyl(prop-2-enyl)amino]hexoxy]-3-pyridinyl]methanone;(E)-but-2-enedioic acid
CID 44341793
(4-bromophenyl)-[6-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-pyridinyl]methanone
CID 44427932
(E)-1-[2-(6-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60144194
2,2-Difluoro-6-phenoxy-1-pyridin-3-ylhexan-1-one
CID 25019392
3-Bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium bromide
CID 16681788
5-(4-Fluorophenyl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
CID 24747286
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]but-2-en-1-one
CID 170157179
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 170157371
3-(4-Bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170157417

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one (CID 66668551) is 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one is COc1ccc(C(=O)CC(c2ccc(Br)cc2F)C2CCCC2)cn1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is ATQQRLFPWQSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO2/c1-25-20-9-6-14(12-23-20)19(24)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17H,2-5,11H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one?
3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 406.30 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-3-cyclopentyl-1-(6-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 66668551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).