7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride

C22H23ClFN5O4S — CID 53236097

About 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride

7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride (PubChem CID 53236097) has the molecular formula C22H23ClFN5O4S and a molecular weight of 507.98 g/mol. Its IUPAC name is 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
• PubChem CID: 53236097
• Molecular Formula: C22H23ClFN5O4S
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.11
• IUPAC Name: 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
• SMILES: COc1c(N2CC[C@@H](C(N)c3ncco3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.Cl
• InChI: InChI=1S/C22H22FN5O4S.ClH/c1-31-19-16-12(18(29)14-20(30)26-33-22(14)28(16)11-2-3-11)8-13(23)17(19)27-6-4-10(9-27)15(24)21-25-5-7-32-21;/h5,7-8,10-11,15H,2-4,6,9,24H2,1H3,(H,26,30);1H/t10-,15?;/m1./s1
• InChIKey: XFADVEHRCHAMLR-KOPACZMBSA-N
• XLogP: 3.32
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?

The IUPAC name of 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride (CID 53236097) is 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride.

What is the SMILES notation for 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?

The canonical SMILES for 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride is COc1c(N2CC[C@@H](C(N)c3ncco3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.Cl.

What is the InChIKey of 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?

The InChIKey is XFADVEHRCHAMLR-KOPACZMBSA-N. The full InChI is InChI=1S/C22H22FN5O4S.ClH/c1-31-19-16-12(18(29)14-20(30)26-33-22(14)28(16)11-2-3-11)8-13(23)17(19)27-6-4-10(9-27)15(24)21-25-5-7-32-21;/h5,7-8,10-11,15H,2-4,6,9,24H2,1H3,(H,26,30);1H/t10-,15?;/m1./s1.

What are the key properties of 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride?

7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride has a molecular weight of 507.98 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride is sourced from PubChem (CID 53236097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).