2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid

C22H28FN3O5S — CID 170749749

IUPAC2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(SCc2nc3cc(OCC4CCOCC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28FN3O5S/c23-17-9-15(31-12-14-3-7-30-8-4-14)10-18-21(17)22(29)25-19(24-18)13-32-16-1-5-26(6-2-16)11-20(27)28/h9-10,14,16H,1-8,11-13H2,(H,27,28)(H,24,25,29)
InChIKeyKABRWYOIFRGXNE-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.65
Rot. Bonds8

About 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid

2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid (PubChem CID 170749749) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
PubChem CID170749749
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(SCc2nc3cc(OCC4CCOCC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28FN3O5S/c23-17-9-15(31-12-14-3-7-30-8-4-14)10-18-21(17)22(29)25-19(24-18)13-32-16-1-5-26(6-2-16)11-20(27)28/h9-10,14,16H,1-8,11-13H2,(H,27,28)(H,24,25,29)
InChIKeyKABRWYOIFRGXNE-UHFFFAOYSA-N
XLogP2.65
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid (CID 170749749) is 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(SCc2nc3cc(OCC4CCOCC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid?
The InChIKey is KABRWYOIFRGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c23-17-9-15(31-12-14-3-7-30-8-4-14)10-18-21(17)22(29)25-19(24-18)13-32-16-1-5-26(6-2-16)11-20(27)28/h9-10,14,16H,1-8,11-13H2,(H,27,28)(H,24,25,29).
What are the key properties of 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid?
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170749749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).