3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C17H16ClF2N3O2 — CID 134263777

IUPAC3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2cc(F)c(F)cc12
InChIInChI=1S/C17H16ClF2N3O2/c18-17-21-12-6-11(20)10(19)5-9(12)15(23-17)22-14-8-3-1-7(2-4-8)13(14)16(24)25/h5-8,13-14H,1-4H2,(H,24,25)(H,21,22,23)
InChIKeyVDTMFXZDEITGJZ-UHFFFAOYSA-N
MW367.78 g/mol
LogP3.86
Rot. Bonds3

About 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134263777) has the molecular formula C17H16ClF2N3O2 and a molecular weight of 367.78 g/mol. Its IUPAC name is 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134263777
Molecular FormulaC17H16ClF2N3O2
Molecular Weight367.78 g/mol
Exact Mass367.09
IUPAC Name3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2cc(F)c(F)cc12
InChIInChI=1S/C17H16ClF2N3O2/c18-17-21-12-6-11(20)10(19)5-9(12)15(23-17)22-14-8-3-1-7(2-4-8)13(14)16(24)25/h5-8,13-14H,1-4H2,(H,24,25)(H,21,22,23)
InChIKeyVDTMFXZDEITGJZ-UHFFFAOYSA-N
XLogP3.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134263777) is 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2cc(F)c(F)cc12.
What is the InChIKey of 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VDTMFXZDEITGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2/c18-17-21-12-6-11(20)10(19)5-9(12)15(23-17)22-14-8-3-1-7(2-4-8)13(14)16(24)25/h5-8,13-14H,1-4H2,(H,24,25)(H,21,22,23).
What are the key properties of 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 367.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).