7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide

C16H18Br2ClN3O3 — CID 11591339

IUPAC7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide
SMILESBr.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15+;/m1./s1
InChIKeySJUWEPZBTXEUMU-LIOBNPLQSA-N
MW495.60 g/mol
LogP2.46
Rot. Bonds4

About 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide (PubChem CID 11591339) has the molecular formula C16H18Br2ClN3O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide
PubChem CID11591339
Molecular FormulaC16H18Br2ClN3O3
Molecular Weight495.60 g/mol
Exact Mass492.94
IUPAC Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide
SMILESBr.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15+;/m1./s1
InChIKeySJUWEPZBTXEUMU-LIOBNPLQSA-N
XLogP2.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide with MolForge

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Related Compounds

Halofuginone
CID 456390
7-Bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-3,4-dihydroquinazolin-4-one
CID 62894
Halofuginone lactate
CID 46905589
Halofuginone, (-)-
CID 400772
7-bromo-6-chloro-3-[3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 62891
7-Bromo-6-chloro-3-[3-(3-hydroxy-2-piperidyl)-2-oxopropyl]quinazolin-4(3H)-one monohydrobromide
CID 62893
Halofuginone hydrobromide, (-)-
CID 400771
(S)-7-bromo-6-chloro-3-(2-oxo-3-(piperidin-2-yl)propyl)quinazolin-4(3H)-one
CID 132918666
7-Bromanyl-6-chloranyl-3-[2-oxidanylidene-3-(3-oxidanylpiperidin-2-yl)propyl]quinazolin-4-one; 2-oxidanylpropanoic acid
CID 23623921
Halofuginone (hydrochloride)
CID 60196305
7-bromo-6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 89701654
4(3H)-Quinazolinone, 7-bromo-6-chloro-3-(2-(ethylhydrazono)-3-(3-methoxy-2-piperidinyl)propyl)-
CID 129626307

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide?
The IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide (CID 11591339) is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide.
What is the SMILES notation for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide?
The canonical SMILES for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide is Br.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide?
The InChIKey is SJUWEPZBTXEUMU-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15+;/m1./s1.
What are the key properties of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide?
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide has a molecular weight of 495.60 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide is sourced from PubChem (CID 11591339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).