[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid

C21H20FN5O4 — CID 67607716

IUPAC[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid
SMILESCNC(=O)c1cc(CN(C(=O)O)C2C3CN(c4ccc5cc(F)ccc5n4)CC32)on1
InChIInChI=1S/C21H20FN5O4/c1-23-20(28)17-7-13(31-25-17)8-27(21(29)30)19-14-9-26(10-15(14)19)18-5-2-11-6-12(22)3-4-16(11)24-18/h2-7,14-15,19H,8-10H2,1H3,(H,23,28)(H,29,30)
InChIKeyJPQRJCSMXIQNEM-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.34
Rot. Bonds5

About [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid

[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid (PubChem CID 67607716) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid
PubChem CID67607716
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid
SMILESCNC(=O)c1cc(CN(C(=O)O)C2C3CN(c4ccc5cc(F)ccc5n4)CC32)on1
InChIInChI=1S/C21H20FN5O4/c1-23-20(28)17-7-13(31-25-17)8-27(21(29)30)19-14-9-26(10-15(14)19)18-5-2-11-6-12(22)3-4-16(11)24-18/h2-7,14-15,19H,8-10H2,1H3,(H,23,28)(H,29,30)
InChIKeyJPQRJCSMXIQNEM-UHFFFAOYSA-N
XLogP2.34
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid?
The IUPAC name of [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid (CID 67607716) is [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid.
What is the SMILES notation for [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid?
The canonical SMILES for [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid is CNC(=O)c1cc(CN(C(=O)O)C2C3CN(c4ccc5cc(F)ccc5n4)CC32)on1.
What is the InChIKey of [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid?
The InChIKey is JPQRJCSMXIQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-23-20(28)17-7-13(31-25-17)8-27(21(29)30)19-14-9-26(10-15(14)19)18-5-2-11-6-12(22)3-4-16(11)24-18/h2-7,14-15,19H,8-10H2,1H3,(H,23,28)(H,29,30).
What are the key properties of [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid?
[3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid has a molecular weight of 425.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoroquinolin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-[[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 67607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).