3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C17H17BrClN3O2 — CID 138685853

IUPAC3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C17H17BrClN3O2/c18-11-3-1-2-10-14(11)21-17(19)22-15(10)20-13-9-6-4-8(5-7-9)12(13)16(23)24/h1-3,8-9,12-13H,4-7H2,(H,23,24)(H,20,21,22)
InChIKeyQHDHNIZKDCHJHE-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.35
Rot. Bonds3

About 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138685853) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138685853
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC Name3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C17H17BrClN3O2/c18-11-3-1-2-10-14(11)21-17(19)22-15(10)20-13-9-6-4-8(5-7-9)12(13)16(23)24/h1-3,8-9,12-13H,4-7H2,(H,23,24)(H,20,21,22)
InChIKeyQHDHNIZKDCHJHE-UHFFFAOYSA-N
XLogP4.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138685853) is 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2c(Br)cccc12.
What is the InChIKey of 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QHDHNIZKDCHJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O2/c18-11-3-1-2-10-14(11)21-17(19)22-15(10)20-13-9-6-4-8(5-7-9)12(13)16(23)24/h1-3,8-9,12-13H,4-7H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 410.70 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).