(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid

C15H16BrClN4O4 — CID 146461279

IUPAC(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCOc2c(Cl)c(Br)cc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C15H16BrClN4O4/c16-9-5-10-11(14(22)20-7-19-10)13(12(9)17)25-4-1-8-6-21(15(23)24)3-2-18-8/h5,7-8,18H,1-4,6H2,(H,23,24)(H,19,20,22)/t8-/m1/s1
InChIKeyIUADSEFPSUYBSV-MRVPVSSYSA-N
MW431.67 g/mol
LogP2.06
Rot. Bonds4

About (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 146461279) has the molecular formula C15H16BrClN4O4 and a molecular weight of 431.67 g/mol. Its IUPAC name is (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid
PubChem CID146461279
Molecular FormulaC15H16BrClN4O4
Molecular Weight431.67 g/mol
Exact Mass430.00
IUPAC Name(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCOc2c(Cl)c(Br)cc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C15H16BrClN4O4/c16-9-5-10-11(14(22)20-7-19-10)13(12(9)17)25-4-1-8-6-21(15(23)24)3-2-18-8/h5,7-8,18H,1-4,6H2,(H,23,24)(H,19,20,22)/t8-/m1/s1
InChIKeyIUADSEFPSUYBSV-MRVPVSSYSA-N
XLogP2.06
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid (CID 146461279) is (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](CCOc2c(Cl)c(Br)cc3nc[nH]c(=O)c23)C1.
What is the InChIKey of (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is IUADSEFPSUYBSV-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H16BrClN4O4/c16-9-5-10-11(14(22)20-7-19-10)13(12(9)17)25-4-1-8-6-21(15(23)24)3-2-18-8/h5,7-8,18H,1-4,6H2,(H,23,24)(H,19,20,22)/t8-/m1/s1.
What are the key properties of (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 431.67 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(7-bromo-6-chloro-4-oxo-3H-quinazolin-5-yl)oxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146461279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).