[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate

C17H17BrClN3O4 — CID 58482419

IUPAC[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H17BrClN3O4/c1-9(23)26-16-2-3-20-15(16)4-10(24)7-22-8-21-14-6-12(18)13(19)5-11(14)17(22)25/h5-6,8,15-16,20H,2-4,7H2,1H3/t15-,16+/m1/s1
InChIKeyQWDMJXZTBHGGCD-CVEARBPZSA-N
MW442.70 g/mol
LogP2.07
Rot. Bonds5

About [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate (PubChem CID 58482419) has the molecular formula C17H17BrClN3O4 and a molecular weight of 442.70 g/mol. Its IUPAC name is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
PubChem CID58482419
Molecular FormulaC17H17BrClN3O4
Molecular Weight442.70 g/mol
Exact Mass441.01
IUPAC Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H17BrClN3O4/c1-9(23)26-16-2-3-20-15(16)4-10(24)7-22-8-21-14-6-12(18)13(19)5-11(14)17(22)25/h5-6,8,15-16,20H,2-4,7H2,1H3/t15-,16+/m1/s1
InChIKeyQWDMJXZTBHGGCD-CVEARBPZSA-N
XLogP2.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate (CID 58482419) is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate?
The InChIKey is QWDMJXZTBHGGCD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17BrClN3O4/c1-9(23)26-16-2-3-20-15(16)4-10(24)7-22-8-21-14-6-12(18)13(19)5-11(14)17(22)25/h5-6,8,15-16,20H,2-4,7H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate?
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate has a molecular weight of 442.70 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58482419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).