7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one

C18H21BrClN3O4 — CID 46185131

IUPAC7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1CC1(C[C@H]2NCCC[C@@H]2O)OCCO1
InChIInChI=1S/C18H21BrClN3O4/c19-12-7-14-11(6-13(12)20)17(25)23(10-22-14)9-18(26-4-5-27-18)8-15-16(24)2-1-3-21-15/h6-7,10,15-16,21,24H,1-5,8-9H2/t15-,16+/m1/s1
InChIKeyQEPXLXAJASMWHL-CVEARBPZSA-N
MW458.74 g/mol
LogP2.06
Rot. Bonds4

About 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one

7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 46185131) has the molecular formula C18H21BrClN3O4 and a molecular weight of 458.74 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
PubChem CID46185131
Molecular FormulaC18H21BrClN3O4
Molecular Weight458.74 g/mol
Exact Mass457.04
IUPAC Name7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1CC1(C[C@H]2NCCC[C@@H]2O)OCCO1
InChIInChI=1S/C18H21BrClN3O4/c19-12-7-14-11(6-13(12)20)17(25)23(10-22-14)9-18(26-4-5-27-18)8-15-16(24)2-1-3-21-15/h6-7,10,15-16,21,24H,1-5,8-9H2/t15-,16+/m1/s1
InChIKeyQEPXLXAJASMWHL-CVEARBPZSA-N
XLogP2.06
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866
3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one
CID 131698985
CID 89101793
CID 89101793
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one (CID 46185131) is 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one is O=c1c2cc(Cl)c(Br)cc2ncn1CC1(C[C@H]2NCCC[C@@H]2O)OCCO1.
What is the InChIKey of 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is QEPXLXAJASMWHL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21BrClN3O4/c19-12-7-14-11(6-13(12)20)17(25)23(10-22-14)9-18(26-4-5-27-18)8-15-16(24)2-1-3-21-15/h6-7,10,15-16,21,24H,1-5,8-9H2/t15-,16+/m1/s1.
What are the key properties of 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one?
7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 458.74 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 46185131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).