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

C18H19BrClN3O4 — CID 58482385

IUPAC[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/t15-,16+/m1/s1
InChIKeyXXXMLPKPWCPLNH-CVEARBPZSA-N
MW456.72 g/mol
LogP2.46
Rot. Bonds6

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

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate (PubChem CID 58482385) has the molecular formula C18H19BrClN3O4 and a molecular weight of 456.72 g/mol. Its IUPAC name is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
PubChem CID58482385
Molecular FormulaC18H19BrClN3O4
Molecular Weight456.72 g/mol
Exact Mass455.02
IUPAC Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/t15-,16+/m1/s1
InChIKeyXXXMLPKPWCPLNH-CVEARBPZSA-N
XLogP2.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 52.46
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] propanoate?
The IUPAC name of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate (CID 58482385) is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate.
What is the SMILES notation for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate?
The canonical SMILES for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate is CCC(=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] propanoate?
The InChIKey is XXXMLPKPWCPLNH-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/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] propanoate?
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate has a molecular weight of 456.72 g/mol, XLogP of 2.46, 6 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] propanoate is sourced from PubChem (CID 58482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).